Protoxylocarpin F
PubChem CID: 44614138
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| Compound Synonyms | Protoxylocarpin F, ((5R,7R,8R,9R,10R,13S,17S)-17-((3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, CHEMBL1075700, 1198400-15-5 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYXZUMLIUNJOEV-QSKPJDOHSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Protoxylocarpin F |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.799526000000001 |
| Inchi | InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27-,30+,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5)[C@H](C(C)(C)O)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