Mrv1652306031606362D          

 24 29  0  0  0  0            999 V2000
    5.4920   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  5  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 18  2  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043116

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3

> <INCHI_KEY>
GWUFXQIQXPASJU-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.707722795104814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecan-15-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.2005989276666673

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.302662988984046

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.055837153866218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7261197724644104

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.63029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecan-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
17H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one, octadecahydro-3,5-dihydroxy-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-

> <CAS>
82543-16-6

$$$$