[(3R,8S,9R,10R,13R,14S,16R,17R)-3-acetyloxy-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 162644147
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| Compound Synonyms | CHEMBL4778439 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-3-acetyloxy-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C36H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSOHHNBBJBORRQ-ZLGUGJINSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.738 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.009 |
| Compound Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-3-acetyloxy-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.130873200000002 |
| Inchi | InChI=1S/C36H50O10/c1-19(37)44-25-17-33(8)26-13-12-22-23(16-24(40)30(32(22,6)7)45-20(2)38)35(26,10)28(42)18-34(33,9)29(25)36(11,43)27(41)14-15-31(4,5)46-21(3)39/h12,14-15,23,25-26,29-30,43H,13,16-18H2,1-11H3/b15-14+/t23-,25-,26+,29+,30+,33+,34-,35+,36+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)CC(=O)[C@@H](C4(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients