[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 163088760
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | C44H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIWLORQGACBZRK-RFCMOCHSSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.944 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.455 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 839.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.652979800000004 |
| Inchi | InChI=1S/C44H70O15/c1-21(46)55-20-25-31(49)33(51)35(53)37(57-25)59-38(54)44-16-15-39(2,3)17-23(44)22-9-10-27-41(6)13-12-29(58-36-34(52)32(50)30(48)24(19-45)56-36)40(4,5)26(41)11-14-42(27,7)43(22,8)18-28(44)47/h9,23-37,45,47-53H,10-20H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,41-,42+,43+,44+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients