[(8S,9S,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-7,11-dioxo-2,3,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 162659918
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| Compound Synonyms | CHEMBL4763342 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(8S,9S,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-7,11-dioxo-2,3,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZRQXACFIDVPQW-RLNOTXJESA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.443 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.089 |
| Compound Name | [(8S,9S,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-7,11-dioxo-2,3,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.540266200000003 |
| Inchi | InChI=1S/C36H52O11/c1-18(37)45-24-15-22-21(32(6,7)30(24)43)14-23(40)28-33(8)16-25(46-19(2)38)29(34(33,9)17-27(42)35(22,28)10)36(11,44)26(41)12-13-31(4,5)47-20(3)39/h14,22,24-25,28-30,43-44H,12-13,15-17H2,1-11H3/t22-,24?,25-,28+,29+,30?,33+,34-,35-,36+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H]3C(=O)C=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)C)C)CC(C(C4(C)C)O)OC(=O)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