Back to Compounds

(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone (FDB086500)

Record Information
Version1.0
Creation date2019-08-20 16:14:46 UTC
Update date2020-04-06 23:42:03 UTC
Primary IDFDB086500
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
Description(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0022 g/LALOGPS
logP4.02ALOGPS
logP6.82ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area207.96 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity248.76 m³·mol⁻¹ChemAxon
Polarizability102.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC51H79NO14
IUPAC name(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
InChI IdentifierInChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChI KeyBVWYFFNZCOYQSA-RVTOTPHVSA-N
Isomeric SMILES[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC
Average Molecular Weight930.186
Monoisotopic Molecular Weight929.550056228
Classification
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Cyclohexanol
  • Oxane
  • Piperidine
  • Cyclic alcohol
  • Tertiary carboxylic acid amide
  • Cyclic ketone
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0000000029-c6bc5f1609bf196ba4822019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ec-0500000297-1252eb835b0ee96b46322019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p6-6300000394-f9621ce5ed17bae3e19d2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000009-ee08fe2f16814dd8ffe22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0000000049-373966ccd871e5f214f02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-0000000092-787eccb75f4aece53fc22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000009-fd6509ea53639ca4433a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-0000000091-be96a9797e786517aa252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gl-0100000952-181a1921120f7734c7a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000097-49ccf55123b8d8bc9f6f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000094-d7d79f1892045755411a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0036-3800000977-7190ba2d210398099dcc2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference