Structure #1
  Mrv0541 02241222272D          

 34 37  0  0  0  0            999 V2000
    7.2519   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -5.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -6.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2519   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -6.1461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6661   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -5.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -5.3070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6661   -4.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958   -4.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0958   -4.9107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8805   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -3.8462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0958   -3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -4.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958   -5.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6032   -3.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -6.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -6.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0240   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -2.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1661   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -7.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -7.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -7.7954    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  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
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00607

> <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(C)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1

> <INCHI_KEY>
GGLAWNOISZYLHT-FICDAWEZSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.56653363100979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(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)-en-6-yl]ethan-1-one

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.371929220666667

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.548715995244436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.766691276018094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9006951766169298

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.83689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zymosterol intermediate 1c

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00607

> <GENERIC_NAME>
zymosterol intermediate 1c

$$$$