[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 70691751
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2017873 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C36H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRZFJUKYOFVEPP-HDBJJFLGSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.774 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.756 |
| Compound Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 644.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.190772400000002 |
| Inchi | InChI=1S/C36H52O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,23-26,29,43H,13-18H2,1-11H3/t23-,24+,25-,26+,29+,33+,34-,35+,36+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[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)OC(=O)C)C)C)C)C(C1=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