[(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate
PubChem CID: 101918067
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| Compound Synonyms | CHEMBL4071025 |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C28H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVWKYRXFRKFEST-PNBKPRFVSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.679 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.89 |
| Compound Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8153028380952403 |
| Inchi | InChI=1S/C28H38O14/c1-12(30)38-17-8-16(40-25-23(34)22(33)21(32)19(10-29)41-25)15-4-6-28(36)26(35)42-18(14-5-7-37-11-14)9-27(28,3)20(15)24(17)39-13(2)31/h5,7,11,15-25,29,32-34,36H,4,6,8-10H2,1-3H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25-,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]([C@H]2CC[C@]3(C(=O)O[C@@H](C[C@]3([C@@H]2[C@H]1OC(=O)C)C)C4=COC=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients