(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 162985464
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C36H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJBUGIMVHXYUQG-WHTVAEPYSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -3.033 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.891 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[[(2R,3R,4S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.435666200000004 |
| Inchi | InChI=1S/C36H52O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)16-31)7-8-23-32(3)17-21(38)26(35(6,29(42)43)24(32)9-10-34(23,33)5)47-28-25(39)20(37)15-22(46-28)27(40)41/h7,15,19-21,23-26,28,37-39H,8-14,16-17H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/t19-,20-,21-,23+,24+,25+,26-,28-,32+,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients