Mrv1652304292204112D          

 32 35  0  0  1  0            999 V2000
   -3.8896    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    4.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4480    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4919    4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1050    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    3.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0942    4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7511    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9200    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5700    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    5.3272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0503    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    5.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    4.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 28 30  1  1  0  0  0
  6 31  1  6  0  0  0
  2 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3[C@H](O)C[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-8-21(18(2)3)10-9-19(4)22-11-12-23-28-24(13-15-29(22,23)6)30(7)16-14-26(31)20(5)25(30)17-27(28)32/h18-19,21-22,24-27,31-32H,5,8-17H2,1-4,6-7H3/t19-,21+,22-,24+,25+,26+,27-,29-,30-/m1/s1

> <INCHI_KEY>
QHONYVSXQIQORT-SWHREZDZSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.24544878993834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,9R,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-ene-5,9-diol

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.665288645666667

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.308873561559654

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09579701404694

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8019249621958381

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.1871

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,9R,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0081226

> <GENERIC_NAME>
(+)-7alpha-Hydroxytheonellasterol

$$$$