5-[(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,3,4,11,14-pentahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 21579653
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 5-[(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,3,4,11,14-pentahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQXLDTNVUMHVIU-HHEQBEILSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.987 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.101 |
| Compound Name | 5-[(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,3,4,11,14-pentahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6145244000000009 |
| Inchi | InChI=1S/C24H32O8/c1-22-9-15(25)19(28)18(27)14(22)5-4-13-17(22)20(29)21(30)23(2)12(7-8-24(13,23)31)11-3-6-16(26)32-10-11/h3,6,10,12-15,17-20,25,27-29,31H,4-5,7-9H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+,20+,22+,23+,24+/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@@H]([C@@H]([C@@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O)O)O |
| 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