Mrv0541 05061308342D          

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    6.1377    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029494

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33)

> <INCHI_KEY>
XKLPFWHBIRYSNP-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.579652974207605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.114703314333335

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.69285621740435

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615564205719523

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471290151345441

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
132.53559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bryononic acid

> <CAS>
24480-44-2

$$$$