[(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102056204
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C3CCCC45CCC(CC34)CC53CC3)CC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@H]O[C@@H][C@@][C@H]6[C@@]C)[C@@H]C[C@@H][C@H]O5)OC=C5)))))))[C@H]C)C[C@@H]6OC=O)C))))))))[C@@]C6)OC3))))OC=O)C)))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC(C2CC3CCOC3O2)C2CC3CC4(CO4)C2(C1)CO3 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C3CCCC45COC(CC34)CC53CO3)OC2O1 |
| Inchi Key | QSTDMNRGSLDDJV-ZWDVYROGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | jodrellin t |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(=O)O[C@H](C)OC, CO[C@H]1CC=CO1, C[C@@]1(C)CO1 |
| Compound Name | [(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2,10-diacetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 546.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@]4([C@H]1[C@@]([C@@H](C[C@@H]4OC(=O)C)C)(C)[C@@H]5C[C@H]6C=CO[C@H]6O5)[C@H](O2)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Reference:ISBN:9788185042145