Mrv1652305152119162D
40 43 0 0 1 0 999 V2000
2.9902 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 3.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4577 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 1.1884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0710 1.6241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2729 2.1096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3513 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3226 0.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 1.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6029 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6567 0.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2698 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 2.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 2.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 3.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 1.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 -0.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -0.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 1.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 2.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
16 15 1 0 0 0 0
18 15 1 0 0 0 0
17 19 1 1 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 14 1 0 0 0 0
22 16 1 0 0 0 0
23 3 1 6 0 0 0
23 11 1 0 0 0 0
23 13 1 0 0 0 0
23 16 1 0 0 0 0
24 4 1 6 0 0 0
24 12 1 0 0 0 0
25 5 1 6 0 0 0
25 13 1 0 0 0 0
25 17 1 0 0 0 0
25 18 1 0 0 0 0
26 6 1 6 0 0 0
26 17 1 0 0 0 0
26 20 1 0 0 0 0
26 24 1 0 0 0 0
27 7 1 1 0 0 0
27 20 1 0 0 0 0
27 21 1 6 0 0 0
28 14 2 0 0 0 0
29 15 2 0 0 0 0
18 30 1 6 0 0 0
31 19 2 0 0 0 0
32 20 2 0 0 0 0
33 21 2 0 0 0 0
34 8 1 0 0 0 0
34 19 1 0 0 0 0
35 9 1 0 0 0 0
35 21 1 0 0 0 0
36 24 1 0 0 0 0
36 27 1 0 0 0 0
13 37 1 1 0 0 0
16 38 1 1 0 0 0
17 39 1 1 0 0 0
18 40 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0027570
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C(=O)[C@]2([H])C(C)(C)C(=O)CC[C@@]2(C)[C@]2([H])C[C@@]3(C)O[C@](C)(C(=O)OC)C(=O)[C@@]3(C)[C@]([H])(C(=O)OC)[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H38O9/c1-22(2)14(28)10-11-23(3)13-12-24(4)26(6,20(32)27(7,36-24)21(33)35-9)17(19(31)34-8)25(13,5)18(30)15(29)16(22)23/h13,16-18,30H,10-12H2,1-9H3/t13-,16+,17+,18+,23-,24+,25-,26+,27-/m0/s1
> <INCHI_KEY>
NTVNGZBHDKMMHU-FQMPNGJUSA-N
> <FORMULA>
C27H38O9
> <MOLECULAR_WEIGHT>
506.592
> <EXACT_MASS>
506.251582804
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
52.59403931613324
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
11,14-dimethyl (1S,2S,7S,9S,10S,11R,12S,14S,16R)-9-hydroxy-2,6,6,10,12,14,16-heptamethyl-5,8,13-trioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane-11,14-dicarboxylate
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
2.9920013293333327
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.449666089534084
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.92574910465689
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7060716225795582
> <JCHEM_POLAR_SURFACE_AREA>
133.27
> <JCHEM_REFRACTIVITY>
126.38189999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11,14-dimethyl (1S,2S,7S,9S,10S,11R,12S,14S,16R)-9-hydroxy-2,6,6,10,12,14,16-heptamethyl-5,8,13-trioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane-11,14-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$