Scutebarbatine F
PubChem CID: 11664040
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scutebarbatine F, [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate, CHEBI:66446, Q27135007, rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1,5-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-6-yl pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C30H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGDYKRFBYIVCFR-VCKVKWFOSA-N |
| Fcsp3 | 0.6333333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Scutebarbatine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 555.247 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 555.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 555.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.842768800000003 |
| Inchi | InChI=1S/C30H37NO9/c1-17-9-7-11-21-27(17,4)24(39-26(35)20-10-8-12-31-15-20)25(38-19(3)33)29(6)28(21,5)22(37-18(2)32)13-30(40-29)14-23(34)36-16-30/h8-10,12,15,21-22,24-25H,7,11,13-14,16H2,1-6H3/t21-,22-,24-,25-,27-,28-,29-,30-/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)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients