[(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4-acetyloxy-3,11,14-trihydroxy-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: 21579659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4-acetyloxy-3,11,14-trihydroxy-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 | 0.7 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUCZVMLURMJYHT-ZBCYOUQISA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.096 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.452 |
| Compound Name | [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4-acetyloxy-3,11,14-trihydroxy-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 | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.574375305263159 |
| Inchi | InChI=1S/C28H36O10/c1-13(29)37-19-11-26(3)18(24(22(19)32)38-14(2)30)7-6-17-21(26)23(33)25(34)27(4)16(9-10-28(17,27)35)15-5-8-20(31)36-12-15/h5,8,12,16-19,21-24,32-33,35H,6-7,9-11H2,1-4H3/t16-,17-,18+,19-,21-,22+,23+,24-,26+,27+,28+/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)OC(=O)C)C |
| Nring | 3.0 |
| 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