Nimocinolide
Basic information
- CAS
104494-22-6- Standard SMILES
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=C4C[C@H]3/C(=C/C(O)O)C(=O)O4)C12C- InChIKey
DXWTUXKPOPZWFZ-ROVBDAAOSA-N- Molecular formula
- C28H36O8
- Average molar mass
- 500.6 g/mol
- Monoisotopic mass
- 500.2410181
Overview
(+)-Nimocinolide has been reported in Azadirachta indica with data available.
Names & identifiers
- Preferred name
- Nimocinolide
- IUPAC
- [(4S,5R,6R,11R,12R,15S,16R,17Z)-17-(2,2-dihydroxyethylidene)-5-hydroxy-3,7,7,11,15-pentamethyl-8,18-dioxo-19-oxapentacyclo[14.3.1.02,15.03,12.06,11]icosa-1,9-dien-4-yl] acetate
Names & synonyms
Nimocinolide(+)-Nimocinolide104494-22-624-Norchola-1,14,20(22)-trien-21-oic acid, 7-(acetyloxy)-6,23,23-trihydroxy-4,4,8-trimethyl-3-oxo-, gamma-lactone, (5alpha,6alpha,7alpha,13alpha,17alpha)-
Database identifiers
- CAS
104494-22-6- PubChem CID
- 6442906
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,140
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Related reactions
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Compound notes
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