[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate
PubChem CID: 101835632
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| Compound Synonyms | AKOS040747415, HY-126589 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)C2CC(C)CCC2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CO[C@H][C@H]OC=O)CCC)C)))))[C@@]C)[C@@H]CC=O)[C@@]5C=C)[C@H]9[C@@]C)[C@@H]OC=O)C)))CC=O)O[C@][C@@H]7CC=O)OC6)))))C)))))))))O))))cccoc5 |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC(O)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O13 |
| Scaffold Graph Node Bond Level | C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C1C(=O)CC2c1ccoc1 |
| Inchi Key | BGIQNWKPRGQOMD-UVCADLPSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | rohitukin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CO, COC(C)=O, COC=O, coc |
| Compound Name | [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate |
| Exact Mass | 658.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 658.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3/t21-,22-,24-,28+,29+,30-,31+,32+,33+,34+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@@]4([C@H]5CC(=O)OC[C@]5(OC(=O)C[C@@H]4OC(=O)C)C)C)OC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084