[(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162651635
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| Compound Synonyms | CHEMBL4749171 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C34H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRKKEWYZNDIGPF-WCCQFKINSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.701 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.234 |
| Compound Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.973943000000003 |
| Inchi | InChI=1S/C34H50O9/c1-18(35)42-28-22(37)15-21-20(30(28,5)6)11-12-24-31(7)16-23(38)27(32(31,8)17-26(40)33(21,24)9)34(10,41)25(39)13-14-29(3,4)43-19(2)36/h11,21,23-24,27-28,38,41H,12-17H2,1-10H3/t21-,23-,24+,27+,28+,31+,32-,33+,34+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@H]([C@@H]4[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)O)C)C)C)C1(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients