[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8aR)-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: 91895339
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| Compound Synonyms | CHEMBL4645430 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8aR)-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 | 2.3 |
| Molecular Formula | C26H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWMGXPVENJOYMP-LYIXBNPKSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.591 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.302 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,5S,8aR)-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 | 494.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.918602200000002 |
| Inchi | InChI=1S/C26H38O9/c1-14-5-8-18-25(2,16(14)7-6-15-9-12-33-22(15)31)10-4-11-26(18,3)24(32)35-23-21(30)20(29)19(28)17(13-27)34-23/h9,16-21,23,27-30H,1,4-8,10-13H2,2-3H3/t16-,17+,18+,19+,20-,21+,23-,25+,26-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=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