Mrv0541 02241210182D          

 34 37  0  0  0  0            999 V2000
   -3.6028   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -2.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027449

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24-25,32H,7,9-17H2,1-6H3,(H,33,34)/b19-8-

> <INCHI_KEY>
VYZGQLBKGMFPIP-UWVJOHFNSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.012305682153695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoic acid

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
5.6754742846666675

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.181419894046456

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580214203226719

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069751616581392

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
137.02779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3alpha,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-oic acid

> <CAS>
195204-05-8

> <SYNONYMS>
3-Hydroxy-21-oxotirucalla-8,24-dien-26-oic acid

$$$$