Protoxylocarpin A
PubChem CID: 25222951
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| Compound Synonyms | Protoxylocarpin A, (5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one, (5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-3-one, CHEBI:66780, Q27135410, 1142811-04-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXUJYCUCLFTRKW-CPFPZXGTSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.459 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.362 |
| Compound Name | Protoxylocarpin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.692325200000003 |
| Inchi | InChI=1S/C32H50O6/c1-9-37-27-18(16-20(38-27)26(35)29(4,5)36)19-10-11-21-30(19,6)14-12-22-31(7)15-13-24(33)28(2,3)23(31)17-25(34)32(21,22)8/h11,13,15,18-20,22-23,25-27,34-36H,9-10,12,14,16-17H2,1-8H3/t18-,19-,20+,22+,23-,25+,26+,27+,30-,31+,32-/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](C[C@@H](O1)[C@H](C(C)(C)O)O)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients