[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,5S,8aR)-1-hydroxy-4a-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 156009850
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| Compound Synonyms | CHEMBL4633451 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| 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] (1R,4aR,5S,8aR)-1-hydroxy-4a-methyl-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 | 0.8 |
| Molecular Formula | C25H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICNNGOYPUGPGGM-FNQGVIHDSA-N |
| Fcsp3 | 0.76 |
| Logs | -2.942 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.181 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,5S,8aR)-1-hydroxy-4a-methyl-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 | 496.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9921286000000014 |
| Inchi | InChI=1S/C25H36O10/c1-13-4-7-17-24(2,15(13)6-5-14-8-11-33-21(14)30)9-3-10-25(17,32)23(31)35-22-20(29)19(28)18(27)16(12-26)34-22/h8,15-20,22,26-29,32H,1,3-7,9-12H2,2H3/t15-,16+,17+,18+,19-,20+,22-,24+,25+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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