Mrv0541 01101308272D          

 36 40  0  0  0  0            999 V2000
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   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    3.2274    0.0000 C   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
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
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 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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  3 23  2  0  0  0  0
  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
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  1  0  0  0
 19 33  1  6  0  0  0
  2 34  1  0  0  0  0
 15 35  1  1  0  0  0
 20 36  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030313

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
UYHSBQDAYWOYNS-LDQQKAIHSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.785052349831325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.959059969666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.375237801053352

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644702573589286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6818248929099625

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.05

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid

$$$$