[(2R,3R,4R,5R,8R,9S,10S,11S,13R,14S,17R)-3,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 21579658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4R,5R,8R,9S,10S,11S,13R,14S,17R)-3,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUZMTNPUOSRGJZ-FTKYUGHUSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.057 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.211 |
| Compound Name | [(2R,3R,4R,5R,8R,9S,10S,11S,13R,14S,17R)-3,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0966609428571439 |
| Inchi | InChI=1S/C26H34O9/c1-12(27)35-17-10-24(2)16(20(29)21(17)30)6-5-15-19(24)22(31)23(32)25(3)14(8-9-26(15,25)33)13-4-7-18(28)34-11-13/h4,7,11,14-17,19-22,29-31,33H,5-6,8-10H2,1-3H3/t14-,15-,16+,17-,19-,20-,21+,22+,24+,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H](CC[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)[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