[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 3052779
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| Compound Synonyms | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, DTXSID50953335, GBA29779, beta-D-Glucopyranosyl 2alpha,3beta,19alpha-trihydroolean-12-en-28-oate, E80534, 1-O-(2,3,25-Trihydroxy-28-oxoolean-12-en-28-yl)hexopyranose |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C36H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGWNEOKIHCAVIU-FZFZDMCWSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.614 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.339 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.743970000000003 |
| Inchi | InChI=1S/C36H58O10/c1-31(2)11-13-35(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-33(5)19(20(35)15-31)7-8-24-34(33,6)10-9-23-32(3,4)28(43)21(39)16-36(23,24)18-38/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22-,23?,24-,25-,26+,27-,28-,29+,33-,34-,35+,36-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@H](C3(C)C)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients