Mrv0541 05061307522D          

 34 38  0  0  0  0            999 V2000
    5.6623    3.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    3.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    1.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    1.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 18  8  2  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 29  7  1  0  0  0  0
 29 16  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028558

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)C2(C=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,17,19-24,32-34H,9-16H2,1-7H3

> <INCHI_KEY>
QBWHAELJLKYXDB-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.02379634431951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,10-trihydroxy-2,2,6a,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-4a-carbaldehyde

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.974595047

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.818795129847526

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.121883746647345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216991148357

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.73009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Priverogenin A

> <CAS>
18443-26-0

$$$$