(1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione
PubChem CID: 101632302
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC1CC(C)C34CC3CCC2C14 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@H]C[C@][C@@H]6C[C@H]OC=O)[C@][C@@]5[C@H]9CC[C@H]6O7)))))C))))))))C)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC1OC(O)C34OC3CCC2C14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C34OC3CCC2C14 |
| Inchi Key | KVBXJYXBQNJSPF-SJOQVHCZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | menispermacide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, C[C@H]1O[C@@]12CCOC2=O, coc |
| Compound Name | (1S,2R,4R,7S,9R,12S,14R,17R)-4-(furan-3-yl)-2,17-dimethyl-5,10,13-trioxapentacyclo[7.7.1.02,7.012,14.012,17]heptadecane-6,11-dione |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O6/c1-18-8-12(10-5-6-23-9-10)24-16(21)11(18)7-15-19(2)13(18)3-4-14-20(19,26-14)17(22)25-15/h5-6,9,11-15H,3-4,7-8H2,1-2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1 |
| Smiles | C[C@]12C[C@@H](OC(=O)[C@H]1C[C@@H]3[C@]4([C@H]2CC[C@@H]5[C@]4(O5)C(=O)O3)C)C6=COC=C6 |
| 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 Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145