Mrv1652305152117302D
41 43 0 0 1 0 999 V2000
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 2.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 1 2 0 0 0 0
13 12 1 0 0 0 0
14 2 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
18 17 1 0 0 0 0
20 17 1 0 0 0 0
21 14 1 0 0 0 0
19 22 1 6 0 0 0
24 3 1 0 0 0 0
24 4 1 0 0 0 0
24 16 1 0 0 0 0
24 18 1 0 0 0 0
25 5 1 6 0 0 0
25 11 1 0 0 0 0
25 15 1 0 0 0 0
25 18 1 0 0 0 0
26 6 1 6 0 0 0
26 13 1 0 0 0 0
26 19 1 0 0 0 0
26 23 1 1 0 0 0
27 7 1 6 0 0 0
27 15 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 16 2 0 0 0 0
29 17 2 0 0 0 0
20 30 1 6 0 0 0
31 21 2 0 0 0 0
32 22 2 0 0 0 0
33 23 2 0 0 0 0
34 8 1 0 0 0 0
34 21 1 0 0 0 0
35 9 1 0 0 0 0
35 23 1 0 0 0 0
36 14 1 0 0 0 0
36 22 1 0 0 0 0
37 14 1 0 0 0 0
15 38 1 1 0 0 0
18 39 1 1 0 0 0
19 40 1 1 0 0 0
20 41 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025796
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(OC(=O)[C@@]1([H])[C@](C)(C(=O)OC)C(=C)C[C@@]2([H])[C@]3(C)CCC(=O)C(C)(C)[C@@]3([H])C(=O)[C@@]([H])(O)[C@]12C)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C27H38O9/c1-13-12-15-25(5)11-10-16(28)24(3,4)18(25)17(29)20(30)27(15,7)19(26(13,6)23(33)35-9)22(32)36-14(2)21(31)34-8/h14-15,18-20,30H,1,10-12H2,2-9H3/t14?,15-,18+,19-,20+,25-,26+,27-/m0/s1
> <INCHI_KEY>
FVNVSTYAKOHNNS-DAOGOMQSSA-N
> <FORMULA>
C27H38O9
> <MOLECULAR_WEIGHT>
506.592
> <EXACT_MASS>
506.251582804
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
53.16350214767207
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-tetradecahydrophenanthrene-2-carboxylate
> <ALOGPS_LOGP>
1.77
> <JCHEM_LOGP>
2.97308565366667
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.350444238853242
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.924799899467246
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7064846220852887
> <JCHEM_POLAR_SURFACE_AREA>
133.27
> <JCHEM_REFRACTIVITY>
127.46529999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-hexahydro-1H-phenanthrene-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$