Mrv2104 05262313552D
36 39 0 0 0 0 999 V2000
-1.6810 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 2.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 -2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -3.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 3.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 -3.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 -3.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
12 11 1 0 0 0 0
16 1 1 0 0 0 0
16 9 1 0 0 0 0
17 2 1 0 0 0 0
17 10 2 0 0 0 0
18 13 1 0 0 0 0
18 16 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 14 1 0 0 0 0
22 11 1 0 0 0 0
23 13 1 0 0 0 0
24 20 1 0 0 0 0
25 19 1 0 0 0 0
25 24 2 0 0 0 0
26 17 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 21 1 0 0 0 0
27 22 1 0 0 0 0
28 5 1 0 0 0 0
28 12 1 0 0 0 0
28 21 1 0 0 0 0
28 24 1 0 0 0 0
29 6 1 0 0 0 0
29 15 1 0 0 0 0
29 18 1 0 0 0 0
30 7 1 0 0 0 0
30 23 1 0 0 0 0
30 25 1 0 0 0 0
30 29 1 0 0 0 0
31 19 1 0 0 0 0
32 20 2 0 0 0 0
33 22 1 0 0 0 0
34 23 2 0 0 0 0
35 26 2 0 0 0 0
36 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337560
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
> <INCHI_IDENTIFIER>
InChI=1/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+
> <INCHI_KEY>
NJZMSAAKSXZIEC-LICLKQGHNA-N
> <FORMULA>
C30H44O6
> <MOLECULAR_WEIGHT>
500.676
> <EXACT_MASS>
500.313789137
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
56.22208846597878
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-6-{4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
> <JCHEM_LOGP>
4.332987330333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.514680770414158
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.425354722626101
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070070704108223
> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999
> <JCHEM_REFRACTIVITY>
139.1638
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1H,2H,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$