Mrv1652305142123232D
31 33 0 0 1 0 999 V2000
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 2.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3523 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 4.4425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2902 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 5.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 5.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 3.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 5.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 0.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 6 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
12 7 1 0 0 0 0
13 7 1 0 0 0 0
14 6 1 0 0 0 0
15 10 1 0 0 0 0
13 15 1 1 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 8 1 0 0 0 0
19 16 1 0 0 0 0
20 5 1 1 0 0 0
20 8 1 0 0 0 0
20 9 1 6 0 0 0
20 17 1 0 0 0 0
21 9 1 0 0 0 0
22 11 2 0 0 0 0
12 23 1 6 0 0 0
24 18 2 0 0 0 0
25 11 1 0 0 0 0
14 25 1 6 0 0 0
26 13 1 0 0 0 0
26 18 1 0 0 0 0
10 27 1 1 0 0 0
12 28 1 1 0 0 0
13 29 1 6 0 0 0
14 30 1 1 0 0 0
16 31 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003292
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@]([H])(OC1=O)C1=C2[C@@]([H])([C@]([H])(C[C@@]1([H])C)OC(C)=O)C(C)(C)C[C@]2(C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1
> <INCHI_KEY>
RVXLTRZIAMMATE-JMTSMVSISA-N
> <FORMULA>
C20H30O6
> <MOLECULAR_WEIGHT>
366.454
> <EXACT_MASS>
366.204238686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
39.588567224802006
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
0.876080081999999
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.454744946423947
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607260510317595
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2876934028135563
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
94.689
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$