[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
PubChem CID: 162650903
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| Compound Synonyms | CHEMBL4750156 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C39H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYAVBVMRROUTFP-PGAGNRFXSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -5.129 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.921 |
| Compound Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.516084000000002 |
| Inchi | InChI=1S/C39H50O9/c1-22(40)48-34(2,3)18-17-29(42)39(9,46)31-26(41)20-36(6)28-16-15-24-25(38(28,8)30(43)21-37(31,36)7)19-27(32(44)35(24,4)5)47-33(45)23-13-11-10-12-14-23/h10-15,17-18,25-28,31,41,46H,16,19-21H2,1-9H3/b18-17+/t25-,26-,27+,28+,31+,36+,37-,38+,39+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)OC(=O)C5=CC=CC=C5)C)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients