Sagittine D
PubChem CID: 11641229
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SAGITTINE D, ((2R,3R,4S,5S)-2-(((1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl)methoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl) acetate, [(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate, CHEMBL481067, 878157-98-3 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRSFSLRWEYOFKG-WJSBELDJSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.265 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.769 |
| Compound Name | Sagittine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.522287400000002 |
| Inchi | InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-31-24-23(32-17(2)29)22(30)21(15-28)33-24/h6,10,18,20-24,28,30H,1,7-9,11-16H2,2-5H3/t18-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]1OC[C@]2(CCC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@](C4)(C)C=C)C)C)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all