[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8S,8aR)-8-hydroxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 156010538
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| Compound Synonyms | CHEMBL4634236 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8S,8aR)-8-hydroxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GITAEJJILGLZSH-ZCIBBMOJSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.166 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.803 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8S,8aR)-8-hydroxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2869960000000016 |
| Inchi | InChI=1S/C26H38O10/c1-13-11-16(28)21-25(2,15(13)6-5-14-7-10-34-22(14)32)8-4-9-26(21,3)24(33)36-23-20(31)19(30)18(29)17(12-27)35-23/h7,15-21,23,27-31H,1,4-6,8-12H2,2-3H3/t15-,16-,17+,18+,19-,20+,21+,23-,25+,26-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1[C@H](CC(=C)[C@@H]2CCC3=CCOC3=O)O)(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients