6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel)
PubChem CID: 23583633
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| Compound Synonyms | 6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel), CHEBI:66489, Q27135091, [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C34H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCZQKBCMIDJMDT-RJGRQJGLSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.296 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.126 |
| Compound Name | 6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.258 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.625767933333334 |
| Inchi | InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C)OC(=O)C6=CN=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients