butyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate
PubChem CID: 101316925
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 67567-13-9, DTXSID901100484, X484C652SU, 2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-9-hydroxy-10b-methyl-4,6-dioxo-, butyl ester, [2S-(2alpha,4abeta,6aalpha,7beta,9beta,10abeta,10balpha)]-, 2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-9-hydroxy-10b-methyl-4,6-dioxo-, butyl ester, [2S-(2I+/-,4aI(2),6aI+/-,7I(2),9I(2),10aI(2),10bI+/-)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C)CC(C3CCCC3)CC2C2CCCCC12 |
| Deep Smiles | CCCCOC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6C=O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(O)OC(C3CCOC3)CC2C2CCCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | butyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C(=O)OC(c3ccoc3)CC2C2CCCCC12 |
| Inchi Key | KMLQBHMEPVHNNG-YUOXRXGSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | diosbulbin h, diosbulbin-h |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | butyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3/t14-,15+,16+,17+,19-,20+,23-/m0/s1 |
| Smiles | CCCCOC(=O)[C@@H]1C[C@@H](C[C@@H]2[C@@H]1C(=O)C[C@H]3[C@]2(C[C@H](OC3=O)C4=COC=C4)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Bulbifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279