Mrv0541 02231219302D          

 24 26  0  0  1  0            999 V2000
   16.0708   -8.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854  -10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110  -13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0860  -13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7840  -11.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419  -12.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9274  -12.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7840  -12.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4985  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708   -9.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419  -11.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564  -10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130  -12.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9274  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419   -9.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9274  -10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9048  -10.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4985  -12.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130  -11.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6419   -8.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5211   -9.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202  -10.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819  -10.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  0  0  0  0
 14  7  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 18  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002358

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)C1CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14?,20-/m1/s1

> <INCHI_KEY>
QRYRORQUOLYVBU-YBMSBYLISA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29828419629019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.141634084666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.551732124188296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292945414120731

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00916058522994

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
93.40579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002358

> <GENERIC_NAME>
Carnosic acid

> <SYNONYMS>
4a(2H)-Phenanthrenecarboxylic acid; Carnosic acid; RoseOx; Salvin

$$$$