Mrv2104 05272301252D
23 26 0 0 0 0 999 V2000
6.1111 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 -1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 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
4 8 1 0 0 0 0
8 9 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
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
11 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
19 20 2 0 0 0 0
19 21 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
8 23 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339651
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3
> <INCHI_KEY>
MNRHZPCIEGLWGK-UHFFFAOYNA-N
> <FORMULA>
C21H30O2
> <MOLECULAR_WEIGHT>
314.469
> <EXACT_MASS>
314.224580206
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
36.8793066853897
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
> <JCHEM_LOGP>
3.7888592543333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.403292639660187
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.16968495960622
> <JCHEM_PKA_STRONGEST_BASIC>
-7.091014044945499
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
92.72859999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
> <JCHEM_VEBER_RULE>
1
$$$$