Mrv1652305152116472D
46 49 0 0 1 0 999 V2000
-4.1853 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7762 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 3.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 5.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 4.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 3.1567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1230 0.8158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1513 3.9320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5915 1.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6816 4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 2.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5552 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 5.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 2.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5604 2.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 0.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 4.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 5.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 3.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 3.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 5.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 2.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 2.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 4.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 0.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 2.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
16 3 1 0 0 0 0
16 4 1 0 0 0 0
17 5 1 0 0 0 0
17 12 1 0 0 0 0
18 9 2 0 0 0 0
18 11 1 0 0 0 0
19 10 2 0 0 0 0
19 13 1 0 0 0 0
20 6 1 0 0 0 0
20 15 1 1 0 0 0
21 7 1 0 0 0 0
21 16 1 1 0 0 0
22 9 1 6 0 0 0
22 20 1 0 0 0 0
23 10 1 0 0 0 0
23 21 1 0 0 0 0
24 17 2 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 19 1 0 0 0 0
27 18 1 0 0 0 0
28 24 1 0 0 0 0
29 25 1 0 0 0 0
30 8 1 0 0 0 0
30 14 1 1 0 0 0
30 25 1 0 0 0 0
31 11 1 0 0 0 0
32 26 2 0 0 0 0
33 26 1 0 0 0 0
34 27 2 0 0 0 0
35 28 2 0 0 0 0
36 29 2 0 0 0 0
30 37 1 6 0 0 0
38 12 1 0 0 0 0
38 28 1 0 0 0 0
39 13 1 0 0 0 0
39 29 1 0 0 0 0
40 14 1 0 0 0 0
40 27 1 0 0 0 0
41 9 1 0 0 0 0
20 42 1 6 0 0 0
21 43 1 6 0 0 0
22 44 1 1 0 0 0
23 45 1 1 0 0 0
25 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025028
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\CO)C(=O)OC[C@]1(O)CC[C@]([H])(C(C)C)[C@@]2([H])C=C(COC(=O)[C@]12[H])C(O)=O)[C@@]1([H])C2=C(COC2=O)CC[C@]1([H])C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-15(2)20-6-5-17-12-38-28(35)24(17)22(20)9-18(11-31)27(34)40-14-30(37)8-7-21(16(3)4)23-10-19(26(32)33)13-39-29(36)25(23)30/h9-10,15-16,20-23,25,31,37H,5-8,11-14H2,1-4H3,(H,32,33)/b18-9+/t20-,21-,22-,23-,25-,30-/m1/s1
> <INCHI_KEY>
GINWPXGJOUQXPN-AUWHNZDYSA-N
> <FORMULA>
C30H40O10
> <MOLECULAR_WEIGHT>
560.64
> <EXACT_MASS>
560.262147488
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
57.807833046170806
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
3.030475180333334
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.084202912183574
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136948629381444
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503836461182415
> <JCHEM_POLAR_SURFACE_AREA>
156.65999999999994
> <JCHEM_REFRACTIVITY>
144.52380000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$