Mrv0541 02241209522D          

 23 25  0  0  0  0            999 V2000
    1.9280   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029055

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)

> <INCHI_KEY>
PLKOJNUQWAKPNC-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58293039478917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.836373512

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.994708667017083

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.670761886758518

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0515153217548119

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.85029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid

> <CAS>
23807-91-2

> <SYNONYMS>
(ent-7beta)-7-Hydroxy-8(14),15-pimaradien-19-oic acid; 7alpha-7-Hydroxy-8(14),15-isopimaradien-18-oic acid; 7alpha-Hydroxysandaracopimaric acid

$$$$