[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 24897390
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL505247 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C42H68O17S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZVSPONQDHAPDF-RTQWZQBFSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 876.418 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 876.418 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 877.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.833647200000005 |
| Inchi | InChI=1S/C42H68O17S/c1-37(2)13-15-42(36(51)58-35-33(50)31(48)29(46)24(57-35)19-55-34-32(49)30(47)28(45)23(18-43)56-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(59-60(52,53)54)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)OS(=O)(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients