AC1L5E9R
[2-[(5R,8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Also Known As: 3,10-Dithia-dodecandisaeure|3,10-dithia-dodecanedioic acid|KST-1A5671|(5|A)-17-hydroxy-3,11,20-trioxopregn-1-en-21-yl acetate|17-Hydroxy-3,11,20-trioxopregn-1-en-21-yl acetate|17-Hydroxy-3,11,20-trioxo-5beta-pregn-1-en-21-yl acetate|[2-[(5R,8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate|2-((5R,8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
| Molecular Formula | C23H30O6 |
|---|---|
| Molecular Weight | 402.20422 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 402.20422 |
| Monoisotopic Mass | 402.20422 |
| Heavy Atoms | 29 |
| Complexity | 814.0 |
Chemical Identifiers
| CAS Number | 4269-76-5 |
|---|---|
| SMILES | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(C=CC(=O)C4)C)C)O |
| InChIKey | KSUOHHAFKLCGAB-LPEMZKRWSA-N |
Product Overview
AC1L5E9R (CAS 4269-76-5), with molecular formula C23H30O6 and molecular weight 402.20422 g/mol. IUPAC: [2-[(5R,8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
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