Mrv0541 02241216262D          

 36 40  0  0  0  0            999 V2000
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    4.7954   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5098   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2243   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9388    0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9388   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6532    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3677    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0821   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    0.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7966    2.6224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0821    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7966    3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.5599    0.0000 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
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 18 29  1  1  0  0  0
 19 30  1  0  0  0  0
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 30 32  2  0  0  0  0
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  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
 15 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0198922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
JZFSMVXQUWRSIW-BTJIZOSBSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.046811047766525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
6.594833433333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615417665120949

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234172961267

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0198922

> <GENERIC_NAME>
(2s,4as,6as,6br,8ar,10s,12ar,12br,14br)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

$$$$