6,7-Di-O-nicotinoylscutebarbatine G, (rel)
PubChem CID: 23583632
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| Compound Synonyms | 6,7-Di-O-nicotinoylscutebarbatine G, (rel), CHEBI:66488, Q27135090, [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | JSOPCSZTJHEWCM-LPOFKSSBSA-N |
| Fcsp3 | 0.4473684210526316 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Compound Name | 6,7-Di-O-nicotinoylscutebarbatine G, (rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 681.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 681.269 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 681.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.3915004 |
| Inchi | InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/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)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C |
| Xlogp | 4.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C38H39N3O9 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients