Mrv1652309072215392D          

 32 35  0  0  1  0            999 V2000
   -3.6195    6.0920    0.0000 C   0  0  0  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
   -4.0611    4.7330    0.0000 C   0  0  1  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
   -3.8896    3.9260    0.0000 C   0  0  0  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
   -2.4919    4.2231    0.0000 C   0  0  2  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
   -1.7072    3.9682    0.0000 C   0  0  0  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
   -1.2657    5.3272    0.0000 C   0  0  0  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
   -2.6634    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  2  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
    0.4912    5.4982    0.0000 O   0  0  0  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
    0.6825    3.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  2  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
    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  2  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
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    3.3720    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
   -0.1380    3.4583    0.0000 C   0  0  2  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
   -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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250730

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
SRPXWUUCXMMCIM-OURBDJLXSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.227672511613356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-12-one

> <JCHEM_LOGP>
6.972849169333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.161301708166214

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.703935531786126

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4160462827469198

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
134.3389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-12-one

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0250730

> <GENERIC_NAME>
(1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one

$$$$