Structure #1
  Mrv0541 02241222272D          

 31 34  0  0  0  0            999 V2000
    7.3614   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -8.6939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7756   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7756   -6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -6.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2053   -7.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9900   -7.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -6.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2053   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -8.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -5.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -9.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -9.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7045   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -5.5470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2756   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 30 17  1  0  0  0  0
 17 21  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  2  0  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00608

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
AUNLIRXIJAVBNM-ZSBATXSLSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.6218

> <EXACT_MASS>
382.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.850958266883396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.871152526333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962530739976856

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353211484801864

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
120.17179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-cholesta-8,24-dien-3-one

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00608

> <GENERIC_NAME>
zymosterol intermediate 2

> <SYNONYMS>
(3b,5a)- Cholesta-8,24-dien-3-ol; 5-alpha-Cholesta-8,24-dien-3-beta-ol; 5alpha-Cholesta-8,24-dien-3beta-ol; Cholest-8,24-dien-3b-ol; Cholest-8,24-dien-3beta-ol; Cholesta-8,24-dien-3-ol; delta8,24-Cholestadien-3beta-ol; Zymosterol

$$$$