[(2R,3S)-2-[(5R,9R,10R,12R,13S,14R,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate
PubChem CID: 46210322
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4757107 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S)-2-[(5R,9R,10R,12R,13S,14R,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKFIKZQZDSWICN-CAWGAUPASA-N |
| Fcsp3 | 0.78125 |
| Logs | -5.07 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.112 |
| Compound Name | [(2R,3S)-2-[(5R,9R,10R,12R,13S,14R,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.510032200000002 |
| Inchi | InChI=1S/C32H48O5/c1-18(2)16-24(34)28(37-20(4)33)19(3)21-12-15-31(8)22-10-11-25-29(5,6)26(35)13-14-30(25,7)23(22)17-27(36)32(21,31)9/h10,16,19,21,23,25,27-28,36H,11-15,17H2,1-9H3/t19-,21+,23+,25+,27-,28+,30-,31-,32-/m1/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@]2([C@]1([C@@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)[C@@H](C(=O)C=C(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients