Mrv1652301251919022D          

 35 38  0  0  1  0            999 V2000
   22.1576  -17.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8772  -17.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4379  -17.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1432  -18.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8807  -16.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2846  -17.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8736  -18.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7253  -17.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4310  -16.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4449  -18.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6038  -15.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1542  -15.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8736  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3234  -16.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7253  -18.4266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0127  -17.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7179  -16.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4307  -19.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6074  -15.1149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0127  -18.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3106  -17.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3128  -14.7098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8807  -14.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3106  -18.4266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5875  -17.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0186  -15.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3059  -13.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840  -18.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7172  -14.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4228  -15.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1284  -14.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4193  -16.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1180  -15.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4307  -17.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7179  -19.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
 10 18  2  0  0  0  0
 11 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
  3 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB007162

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@H](C)[C@H](O)CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

> <INCHI_KEY>
UPEZCKBFRMILAV-JMZLNJERSA-N

> <FORMULA>
C27H44O6

> <MOLECULAR_WEIGHT>
464.6347

> <EXACT_MASS>
464.31378914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93272570598419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14R,15R)-14-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6912082396666657

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.065168812254658

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.507042078447135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627362688414686

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
127.42469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14R,15R)-14-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007162

> <GENERIC_NAME>
Ecdysone

$$$$