Protoxylocarpin D
PubChem CID: 25223061
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| Compound Synonyms | Protoxylocarpin D, CHEBI:66783, Q27135414, (5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-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 | 4.2 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCCPYESNSWQOFT-REAAIDBESA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.024 |
| Compound Name | Protoxylocarpin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.444557800000003 |
| Inchi | InChI=1S/C31H48O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,12,14,17-19,21-22,24-26,33-35H,9,11,13,15-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25+,26-,29-,30+,31-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC[C@H]2[C@@H]5C[C@@H](O[C@@H]5OC)[C@H](C(C)(C)O)O)C)O)(C)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