Protoxylocarpin E
PubChem CID: 25223062
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Protoxylocarpin E, [(5R,7R,8R,9R,10S,11R,13S,17S)-11-acetyloxy-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-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,10S,11R,13S,17S)-11-acetyloxy-17-((2R,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, CHEBI:66784, Q27135415, 1142811-07-1 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| 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,17S)-11-acetyloxy-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLHOBEFYZZUNTQ-CHMNAIGGSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.303 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.034 |
| Compound Name | Protoxylocarpin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.675010400000003 |
| Inchi | InChI=1S/C35H52O9/c1-18(36)42-23-17-34(8)21(20-15-22(44-30(20)41-10)29(39)32(5,6)40)11-12-24(34)35(9)27(43-19(2)37)16-25-31(3,4)26(38)13-14-33(25,7)28(23)35/h12-14,20-23,25,27-30,39-40H,11,15-17H2,1-10H3/t20-,21-,22+,23+,25-,27+,28+,29+,30+,33-,34-,35+/m0/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(C[C@H]3OC(=O)C)C)[C@@H]5C[C@@H](O[C@H]5OC)[C@H](C(C)(C)O)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