[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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: 156013950
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| Compound Synonyms | CHEMBL4635352 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 | 3.0 |
| Molecular Formula | C25H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOUGEXPKDJWRQY-SBCWIVKNSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.024 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.517 |
| Compound Name | [(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 | 464.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.123041000000002 |
| Inchi | InChI=1S/C25H36O8/c1-14-5-8-18-24(2,16(14)7-6-15-9-12-31-21(15)29)10-4-11-25(18,3)23(30)33-22-20(28)19(27)17(13-26)32-22/h9,16-20,22,26-28H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20+,22-,24+,25-/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](O4)CO)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