7-O-Nicotinoyl scutebarbatine H, (rel)
PubChem CID: 23583635
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| Compound Synonyms | 7-O-Nicotinoyl scutebarbatine H, (rel), CHEBI:66490, Q27135092, [(1R,2S,3R,4S,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H34N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWHUWIGLVRXJBW-IVZGSMFXSA-N |
| Fcsp3 | 0.46875 |
| Logs | -3.749 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.499 |
| Compound Name | 7-O-Nicotinoyl scutebarbatine H, (rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.232 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2563345714285745 |
| Inchi | InChI=1S/C32H34N2O8/c1-18-8-5-11-22-30(18,2)25(41-27(35)19-9-6-12-33-15-19)26(42-28(36)20-10-7-13-34-16-20)32(4,38)31(22,3)23-14-21-17-39-29(37)24(21)40-23/h6-10,12-13,15-16,22-23,25-26,38H,5,11,14,17H2,1-4H3/t22-,23+,25-,26-,30-,31-,32-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H]3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CN=CC=C5)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