5-[(2R,3S,4R,5R,8R,9S,10R,12S,13S,14S,17R)-2,3,4,12,14-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 21579661
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 5-[(2R,3S,4R,5R,8R,9S,10R,12S,13S,14S,17R)-2,3,4,12,14-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZWNKQDKXWBVOC-NRONWCDESA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.773 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.656 |
| Compound Name | 5-[(2R,3S,4R,5R,8R,9S,10R,12S,13S,14S,17R)-2,3,4,12,14-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0804056064516137 |
| Inchi | InChI=1S/C24H34O7/c1-22-10-17(25)21(29)20(28)15(22)5-4-14-16(22)9-18(26)23(2)13(7-8-24(14,23)30)12-3-6-19(27)31-11-12/h3,6,11,13-18,20-21,25-26,28-30H,4-5,7-10H2,1-2H3/t13-,14-,15+,16+,17-,18+,20-,21+,22+,23+,24+/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@@H]([C@@H]([C@@H]1CC[C@@H]3[C@@H]2C[C@@H]([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