[(3R)-5-(3,3-dimethyloxiran-2-yl)-3-[(9R,10R,13R,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
PubChem CID: 46878895
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| Compound Synonyms | CHEMBL1075819 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R)-5-(3,3-dimethyloxiran-2-yl)-3-[(9R,10R,13R,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJYFVZGESRUJQK-LHTSAIKLSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(3R)-5-(3,3-dimethyloxiran-2-yl)-3-[(9R,10R,13R,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.048226000000002 |
| Inchi | InChI=1S/C32H48O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,18-20,22-23,25-27,35H,9,11-16H2,1-8H3/t18-,19-,20?,22-,23?,25?,26?,27?,30-,31-,32?/m1/s1 |
| Smiles | CC(=O)OC1[C@H](CC(O1)C2C(O2)(C)C)[C@H]3CC=C4[C@@]3(CC[C@H]5C4(C(CC6[C@@]5(CCC(=O)C6(C)C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients