Mrv0541 02241223392D          

 23 26  0  0  0  0            999 V2000
    1.9428    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6474    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025796

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC(C1CCC13CC(CCC21)C(=C)C3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)

> <INCHI_KEY>
YRHWUYVCCPXYMB-UHFFFAOYSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.4232

> <EXACT_MASS>
320.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.540632278498535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7901943283333328

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.241716521649334

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.586914603255659

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7380403608206755

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
85.89359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Atractyligenin

$$$$