Mrv2104 05272302002D
31 34 0 0 0 0 999 V2000
-0.9747 -7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 -7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -6.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -7.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -6.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -6.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 -6.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -6.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5486 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 -6.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8457 -7.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0388 -7.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -8.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -8.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 -7.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 -7.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -8.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 -8.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9076 -6.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -6.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -6.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -6.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -8.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 -8.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -6.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 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
13 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
12 21 1 0 0 0 0
16 25 1 0 0 0 0
13 26 1 0 0 0 0
9 27 1 0 0 0 0
7 28 1 0 0 0 0
6 29 1 0 0 0 0
3 30 1 0 0 0 0
2 31 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339770
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3
> <INCHI_KEY>
UJGZOSZMMQGHPD-UHFFFAOYNA-N
> <FORMULA>
C28H48O3
> <MOLECULAR_WEIGHT>
432.689
> <EXACT_MASS>
432.360345406
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
52.953037348566774
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-5,6-dimethylheptane-3,4-diol
> <JCHEM_LOGP>
5.094193453
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.08079398475699
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655674779991108
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926295
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
128.04209999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5,6-dimethylheptane-3,4-diol
> <JCHEM_VEBER_RULE>
0
$$$$