Structure #1
  Mrv0541 02241222272D          

 33 36  0  0  0  0            999 V2000
   10.2269   -6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -7.7565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2269   -8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   -7.7565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6411   -8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3715   -7.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3715   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411   -6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   -6.9174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6411   -5.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3715   -5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -5.7130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0708   -6.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8555   -6.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3218   -6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -5.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0708   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   -6.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -7.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782   -5.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241   -8.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -8.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2845   -4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9990   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7134   -4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7134   -5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4279   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5700   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -4.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1411   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269   -8.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5125   -9.4058    0.0000 O   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  1  1  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
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00612

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
ORZKEIGPXNMCHC-BZBPNLPVSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.74668091424375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.633502661333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.59369511512546

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750839275122246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325899108555157

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.50139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zymosterol intermediate 1a

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00612

> <GENERIC_NAME>
zymosterol intermediate 1a

> <SYNONYMS>
4a-Hydroxymethyl-5a-cholesta-8,24-dien-3b-ol; 4alpha-Hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol; 4α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol; Zymosterol intermediic acid 1a

$$$$