Mrv0541 02241212322D          

 32 35  0  0  0  0            999 V2000
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   -2.8765   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1620   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.1293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4476   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7331   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7331   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -0.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1247   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8392    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2682    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2682    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  2  0  0  0  0
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  5 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB005275

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC3C(=CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h15,20-25,27,31H,8-14,16-19H2,1-7H3/t21-,22+,23+,24+,25?,27?,28+,29-,30+/m1/s1

> <INCHI_KEY>
NPGVSXYVQBUVAB-AIFFMEJNSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.897888138435135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
8.144523911999999

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361392099197605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285270958109674

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.2412

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005275

> <GENERIC_NAME>
(24R)-14alpha-Methyl-24-ethyl-5alpha-cholest-9(11)-en-3beta-ol

$$$$