[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-benzoyloxy-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: 70687558
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2017877 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| 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-benzoyloxy-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 | 6.6 |
| Molecular Formula | C46H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMDXTTQKCKZIII-UAHXHWNFSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -5.234 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.581 |
| 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-benzoyloxy-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 | 766.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 766.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.08802502857143 |
| Inchi | InChI=1S/C46H54O10/c1-27(47)56-41(2,3)23-22-35(48)46(9,53)37-33(55-40(52)29-18-14-11-15-19-29)25-43(6)34-21-20-30-31(45(34,8)36(49)26-44(37,43)7)24-32(38(50)42(30,4)5)54-39(51)28-16-12-10-13-17-28/h10-20,22-23,31-34,37,53H,21,24-26H2,1-9H3/b23-22+/t31-,32+,33-,34+,37+,43+,44-,45+,46+/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)OC(=O)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients