[(5R,7R,8R,9R,10S,11R,13S,17R)-17-[(2R,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate
PubChem CID: 134146286
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| Compound Synonyms | CHEMBL3941110 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(5R,7R,8R,9R,10S,11R,13S,17R)-17-[(2R,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C37H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLCLENIZEIWVJI-DONYVKOOSA-N |
| Fcsp3 | 0.8378378378378378 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(5R,7R,8R,9R,10S,11R,13S,17R)-17-[(2R,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.408 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 646.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.905844400000001 |
| Inchi | InChI=1S/C37H58O9/c1-10-11-12-13-28(40)45-21-19-35(7)23(14-15-24(35)37(43)20-22(46-31(37)44-9)30(41)33(4,5)42)36(8)27(39)18-25-32(2,3)26(38)16-17-34(25,6)29(21)36/h14,16-17,21-22,24-25,27,29-31,39,41-43H,10-13,15,18-20H2,1-9H3/t21-,22+,24-,25+,27-,29-,30-,31-,34+,35-,36-,37-/m1/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1C[C@]2([C@@H](CC=C2[C@]3([C@H]1[C@]4(C=CC(=O)C([C@@H]4C[C@H]3O)(C)C)C)C)[C@@]5(C[C@H](O[C@H]5OC)[C@H](C(C)(C)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients