[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 156012163
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| Compound Synonyms | CHEMBL4638629 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| 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,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-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 | 1.4 |
| Molecular Formula | C26H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPKCGTBPAXCWHG-RDEFREHKSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.422 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.465 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-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 | 512.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.419195200000001 |
| Inchi | InChI=1S/C26H40O10/c1-24-9-4-10-25(2,23(32)36-22-20(30)19(29)18(28)15(13-27)35-22)16(24)7-11-26(3,33)17(24)6-5-14-8-12-34-21(14)31/h8,15-20,22,27-30,33H,4-7,9-13H2,1-3H3/t15-,16-,17-,18-,19+,20-,22+,24+,25+,26-/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CC[C@@]([C@@H]2CCC3=CCOC3=O)(C)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