ChEBI
  Mrv0541 02241222392D          

 35 38  0  0  1  0            999 V2000
   17.0768   -7.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -8.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.8466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5058   -6.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2043   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5058   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -7.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9347   -6.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9347   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -8.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1483   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2917   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -5.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8627   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   -6.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4338   -5.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7913   -9.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -8.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6479   -9.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -9.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768   -9.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5785   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7816  -10.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 33  1  0  0  0  0
 28 33  1  0  0  0  0
  3  4  1  0  0  0  0
 28  3  1  0  0  0  0
 13  4  2  0  0  0  0
 11  5  1  0  0  0  0
  5 28  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  0  0  0  0
  6  7  1  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 26  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 15 26  1  0  0  0  0
 15 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00870

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
HCOOTBJPHHNRCV-AQTSNUJDSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51400941893073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.888939053666668

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.54217663732149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9990519388355805

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.27799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00870

> <GENERIC_NAME>
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

> <SYNONYMS>
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

$$$$