Structure #1
  Mrv0541 02241222272D          

 33 36  0  0  0  0            999 V2000
   11.7846    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620   -0.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7846   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4839   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1988   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4839    0.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1988    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285    1.5804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6285    0.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4132    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4132    1.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6285    2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4839    1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285   -0.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1359    2.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818   -1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8422    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5567    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2711    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2711    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9856    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1277    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4132    2.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6988    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846   -1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702   -2.1124    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  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00613

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/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/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZLQSSFNCEUGGJF-BZBPNLPVSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.699362753982015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.883687445666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.612300647016372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.099425303226251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8968453281359725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
126.36039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zymosterol intermediate 1b

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00613

> <GENERIC_NAME>
zymosterol intermediate 1b

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

$$$$