Sagittine C
PubChem CID: 11496338
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| Compound Synonyms | SAGITTINE C, ((2S,3R,4R,5R)-5-(((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)-3,4-dihydroxyoxolan-2-yl)methyl acetate, [(2S,3R,4R,5R)-5-[[(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]-3,4-dihydroxyoxolan-2-yl]methyl acetate, [(2s,3r,4r,5r)-5-{[(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}-3,4-dihydroxyoxolan-2-yl]methyl acetate, CHEMBL481066, 878157-96-1 |
|---|---|
| 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 | [(2S,3R,4R,5R)-5-[[(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]-3,4-dihydroxyoxolan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTURMPOJGSCRLC-WJSBELDJSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.859 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.889 |
| Compound Name | Sagittine C |
| 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 | -5.175787400000002 |
| 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)16-32-24-23(30)22(29)21(33-24)15-31-17(2)28/h6,10,18,20-24,29-30H,1,7-9,11-16H2,2-5H3/t18-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@]2(CCC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@](C4)(C)C=C)C)C)O)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