Mrv1652309072213072D          

 33 36  0  0  1  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873   -2.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2135    0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 16  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0248751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)C[C@@H](O)C(=C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3/t16-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
RHWDQPXMKCQCKR-IWEPWQGWSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.655

> <EXACT_MASS>
460.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.3461473470334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14R,15R)-4,5,11-trihydroxy-14-[(3R,5S)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_LOGP>
3.179649939999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120742746592096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.523291507724451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0399313244336796

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.83769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14R,15R)-4,5,11-trihydroxy-14-[(3R,5S)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0248751

> <GENERIC_NAME>
(1r,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(3r,5s)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

$$$$