Mrv0541 05061308442D          

 29 32  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029720

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-17,26,28H,7-11H2,1-6H3

> <INCHI_KEY>
NKQOQQOOZLPVEV-UHFFFAOYSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.5238

> <EXACT_MASS>
402.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7732251309815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-12,17-dione

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.0153436346666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.343049040663875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.507494538970434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070044862340499

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
109.73679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-12,17-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lucidone A

> <CAS>
97653-92-4

$$$$