Rohitukin
Basic information
- CAS
62653-92-3- Standard SMILES
C=C1C(C2(C)C(OC(C)=O)CC(=O)OC3(C)COC(=O)CC32)C(OC=O)C(OC(=O)CC(C)C)C2(C)C(c3ccoc3)CC(=O)C12O- InChIKey
BGIQNWKPRGQOMD-UHFFFAOYSA-N- Molecular formula
- C34H42O13
- Average molar mass
- 658.7 g/mol
- Monoisotopic mass
- 658.26254139
Overview
a limonoid from Turraea obtusifolia (Meliaceae); structure in first source; RN refers to (1alpha,4abeta,5beta,11beta,12alpha,13alpha,14beta,17alpha)-isomer
Names & identifiers
- Preferred name
- Rohitukin
- IUPAC
- [6-(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
- English name
- rohitukin
- Molecular formula
- C34H42O13
- Molecular weight
- 658.7
Names & synonyms
Rohitukin62653-92-3RefChem:179778[6-(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-methylbutanoate6-[4-(acetyloxy)-5,9a-dimethyl-2,7-dioxooctahydro-2h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxooctahydro-1h-inden-4-yl 3-methylbutanoateDTXSID10978221NSC302040NSC 302040NSC-302040A-Homo-24-nor-4-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 1-(acetyloxy)-21,23-epoxy-11-(formyloxy)-14-hydroxy-4a-(hydroxymethyl)-4a-methyl-12-(3-methyl-1-oxobutoxy)-3,15-dioxo-, delta-lactone, (1alpha,4abeta,5beta,11beta,12alpha,13alpha,14beta,17alpha)-[6-(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-methylbut
Database identifiers
- CAS
62653-92-3
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,360
Chemistry & industry
Applications
DescriptionRohitukin is a chromane alkaloid and a precursor of flavopiridol, a promising anti-cancer compound.
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