[(3S,3aR,4S,6Z,10E,11aR)-4-acetyloxy-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl]methyl acetate
PubChem CID: 101634636
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OC/C=C/[C@H]OC=O)[C@H][C@@H]5[C@H]C/C=CCC%13)))/C)))OC=O)C)))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,3aR,4S,6Z,10E,11aR)-4-acetyloxy-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCCC=CC2O1 |
| Inchi Key | PMYTWBUCBFNKSN-JGNCHMRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 11β,13-dihydrosalonitenolide |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, C/C=C(C)C, CC(=O)OC, COC(C)=O |
| Compound Name | [(3S,3aR,4S,6Z,10E,11aR)-4-acetyloxy-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl]methyl acetate |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,12,16-18H,5,7-8,10H2,1-4H3/b11-6-,15-9+/t12-,16-,17+,18+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2OC1=O)/COC(=O)C)/C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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