Mrv2104 05272302152D
29 32 0 0 0 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 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
5 6 2 0 0 0 0
5 7 1 0 0 0 0
2 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
13 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
18 19 2 0 0 0 0
18 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
16 22 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
8 28 1 0 0 0 0
11 28 1 0 0 0 0
12 24 1 0 0 0 0
M CHG 1 7 -1
M END
> <DATABASE_ID>
NP0339824
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC([O-])=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C
> <INCHI_IDENTIFIER>
InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1
> <INCHI_KEY>
OEKUSRBIIZNLHZ-UHFFFAOYNA-M
> <FORMULA>
C24H37O5
> <MOLECULAR_WEIGHT>
405.556
> <EXACT_MASS>
405.264647871
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
45.842023126072974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-{4,11-dihydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoate
> <JCHEM_LOGP>
2.6899952583333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012039836772
> <JCHEM_PKA_STRONGEST_BASIC>
-0.17839847484655383
> <JCHEM_POLAR_SURFACE_AREA>
97.66000000000001
> <JCHEM_REFRACTIVITY>
120.59829999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-{4,11-dihydroxy-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl}pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$