[(2R,4E,7S,8Z,10S,11R,13S)-2,10-diacetyloxy-7-hydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
PubChem CID: 10791301
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4E,7S,8Z,10S,11R,13S)-2,10-diacetyloxy-7-hydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCNWHWQWDCQBSE-ZYZLPOQASA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.755 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.119 |
| Compound Name | [(2R,4E,7S,8Z,10S,11R,13S)-2,10-diacetyloxy-7-hydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3265030000000015 |
| Inchi | InChI=1S/C26H36O9/c1-13-8-9-20(31)18(12-27)10-22(34-16(4)29)19-11-21(33-15(3)28)14(2)23(26(19,6)7)25(24(13)32)35-17(5)30/h8,10,19-22,25,27,31H,9,11-12H2,1-7H3/b13-8+,18-10-/t19-,20-,21-,22-,25+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients