[(1S,3R,4R,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3,6,12-triacetyloxy-4-formyl-17-(furan-3-yl)-1-hydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID: 162649607
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| Compound Synonyms | CHEMBL4747147 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,4R,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3,6,12-triacetyloxy-4-formyl-17-(furan-3-yl)-1-hydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C39H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFDHZGYDIUHCNE-JHHMBXJWSA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -4.385 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.037 |
| Compound Name | [(1S,3R,4R,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3,6,12-triacetyloxy-4-formyl-17-(furan-3-yl)-1-hydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 690.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.445073200000003 |
| Inchi | InChI=1S/C39H46O11/c1-21(41)47-30-18-29(44)39(7)28-17-31(48-22(2)42)37(5)26(25-15-16-46-19-25)13-14-27(37)38(28,6)34(50-35(45)24-11-9-8-10-12-24)32(49-23(3)43)33(39)36(30,4)20-40/h8-12,14-16,19-20,26,28-34,44H,13,17-18H2,1-7H3/t26-,28-,29-,30+,31-,32+,33-,34+,36-,37-,38-,39-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3([C@H](C[C@H]([C@]([C@@H]3[C@H]([C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=COC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)(C)C=O)OC(=O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients