[(2R,3R,4R,5R,8R,9S,10R,12S,13S,14S,17R)-3,4,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 21579662
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4R,5R,8R,9S,10R,12S,13S,14S,17R)-3,4,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNXPVCMCRHWMSM-CNYGSGIOSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.899 |
| Compound Name | [(2R,3R,4R,5R,8R,9S,10R,12S,13S,14S,17R)-3,4,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.561797435294119 |
| Inchi | InChI=1S/C26H36O8/c1-13(27)34-19-11-24(2)17(22(30)23(19)31)6-5-16-18(24)10-20(28)25(3)15(8-9-26(16,25)32)14-4-7-21(29)33-12-14/h4,7,12,15-20,22-23,28,30-32H,5-6,8-11H2,1-3H3/t15-,16-,17+,18+,19-,20+,22-,23+,24+,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)[C@H]([C@H]1O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients