Sagittine E
PubChem CID: 11598594
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| Compound Synonyms | SAGITTINE E, ((2S,3S,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)-4-acetyloxy-3-hydroxyoxolan-2-yl)methyl acetate, [(2S,3S,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]-4-acetyloxy-3-hydroxyoxolan-2-yl]methyl acetate, CHEMBL520577, 878158-00-0 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,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]-4-acetyloxy-3-hydroxyoxolan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCJCDEIWDLGIQG-PIKHAZSCSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.696 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.038 |
| Compound Name | Sagittine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.663516800000001 |
| Inchi | InChI=1S/C29H44O7/c1-7-27(4)13-14-29(6)20(15-27)10-11-21-22(29)9-8-12-28(21,5)17-34-26-25(35-19(3)31)24(32)23(36-26)16-33-18(2)30/h7,11,20,22-26,32H,1,8-10,12-17H2,2-6H3/t20-,22-,23-,24-,25+,26+,27-,28+,29-/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)OC(=O)C)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