Mrv0541 05061309222D          

 34 38  0  0  0  0            999 V2000
    6.4586   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    3.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    3.1981    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
 15 14  1  0  0  0  0
 17  1  2  0  0  0  0
 17  2  1  0  0  0  0
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 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030500

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)

> <INCHI_KEY>
SLWJVQQNDGLXTK-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.68059813575138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.415206136000002

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.1039869900054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.682465638913675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1018548035078792

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
133.18499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Colubrinic acid

> <CAS>
67594-73-4

$$$$