Mrv2104 05262304382D
37 40 0 0 0 0 999 V2000
3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1897 -2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
19 1 1 0 0 0 0
19 10 1 0 0 0 0
20 2 1 0 0 0 0
20 11 2 0 0 0 0
21 3 1 0 0 0 0
22 14 2 0 0 0 0
23 12 2 0 0 0 0
23 22 1 0 0 0 0
24 18 1 0 0 0 0
24 19 1 0 0 0 0
25 13 1 0 0 0 0
26 15 1 0 0 0 0
27 18 1 0 0 0 0
28 20 1 0 0 0 0
29 4 1 0 0 0 0
29 5 1 0 0 0 0
29 25 1 0 0 0 0
29 26 1 0 0 0 0
30 6 1 0 0 0 0
30 16 1 0 0 0 0
30 22 1 0 0 0 0
30 25 1 0 0 0 0
31 7 1 0 0 0 0
31 17 1 0 0 0 0
31 24 1 0 0 0 0
32 8 1 0 0 0 0
32 23 1 0 0 0 0
32 27 1 0 0 0 0
32 31 1 0 0 0 0
33 21 2 0 0 0 0
34 26 2 0 0 0 0
35 28 2 0 0 0 0
36 28 1 0 0 0 0
37 21 1 0 0 0 0
37 27 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335547
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C
> <INCHI_IDENTIFIER>
InChI=1/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+
> <INCHI_KEY>
JVABUELIHJXLKP-RGVLZGJSNA-N
> <FORMULA>
C32H46O5
> <MOLECULAR_WEIGHT>
510.715
> <EXACT_MASS>
510.334524581
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
59.19072734990525
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
> <JCHEM_LOGP>
6.3102855123333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.464229869810061
> <JCHEM_PKA_STRONGEST_BASIC>
-6.8770603161080865
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
147.2232
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$