[(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate
PubChem CID: 102274900
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CCC3C2C)C2CC(C)CCC2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CO[C@H][C@H]OC=O)CCCC))C))O))))[C@@]C)[C@@H]C[C@@H][C@@]5C=C)[C@H]9[C@@]C)C=CC=O)O[C@][C@@H]7CC=O)OC6)))))C)))))))))O))OC=O)C)))))cccoc5 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C2CCC(C3CCOC3)C2CCC1C1CCC(O)OC2COC(O)CC21 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O13 |
| Scaffold Graph Node Bond Level | C=C1C(C2C=CC(=O)OC3COC(=O)CC32)CCC2C1CCC2c1ccoc1 |
| Inchi Key | ZZPUDABJUQWRTM-KIROYGDFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | rohituka 7 |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC(=O)C=CC, COC(C)=O, COC=O, coc |
| Compound Name | [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate |
| Exact Mass | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18?,22-,23+,24-,27+,28?,29+,30-,32-,33+,34+,35+/m0/s1 |
| Smiles | CCC(C)C(C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](C[C@@H]2OC(=O)C)C3=COC=C3)C)O)[C@]4(C=CC(=O)O[C@]5([C@@H]4CC(=O)OC5)C)C)OC=O)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:9788185042084; ISBN:9788185042114