Nimbic acid
Basic information
- CAS
11030-74-3- Standard SMILES
CC1=C2C(CC1c1ccoc1)OC1C(C(=O)O)C3[C@](C)(C(=O)O)C=CC(=O)[C@]3(C)[C@@H](CO)[C@]21C- InChIKey
LACLJUZVQWMXBS-VNQZPSTLSA-N- Molecular formula
- C26H30O8
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 470.19406791
Overview
isolated from the leaves of Azadirachta indica var. Siamensis; structure given in first source
Names & identifiers
- Preferred name
- Nimbic acid
- IUPAC
- (4R,8S,9S,10R)-13-(furan-3-yl)-9-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-2,4-dicarboxylic acid
- English name
- nimbic acid
- Molecular formula
- C27H32O8
- Molecular weight
- 484.54
Names & synonyms
NIMBIC ACID11030-74-318,24-Dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid, 7,15:21,23-diepoxy-6-hydroxy-4,8-dimethyl-1-oxo-, 11-methyl ester, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-RefChem:165938SCHEMBL29624623DTXSID70911573(6R,9aS,10S,10aR)-2-(Furan-3-yl)-10-(hydroxymethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-5,6-dicarboxylic acid2-(Furan-3-yl)-10-(hydroxymethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-5,6-dicarboxylic acid2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 6-carboxy-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5-hydroxy-1,6,9a,10a-tetramethyl-9-oxo-, 10-methyl ester, (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-
Database identifiers
- CAS
11030-74-3- PubChem CID
- 25446
- DTXSID
DTXSID70911573
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Melting point
- 184 · 184-185 °C
- Boiling point
- 641.6 · 641.6±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- solubility
- Methanol
- form
- Solid
- pka
- 3.47 · 3.47±0.70(Predicted)
- color
- Yellow
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
UsesNimbin (N476280) derivative. A new limonoid
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Related reactions
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Compound notes
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