Axillarine
Basic information
- CAS
19637-66-2- Standard SMILES
CC(C)[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)([C@@H](C)O)[C@@H]1O)[C@H]23- InChIKey
JGQRXNDIMGIXDT-TZWYKRATSA-N- Molecular formula
- C18H27NO7
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.1787522
Overview
Axillarine has been reported in Crotalaria scassellatii and Baccharis paniculata with data available.
Names & identifiers
- Preferred name
- Axillarine
- IUPAC
- (1R,4R,5R,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Names & synonyms
AxillarineRefChem:115831(1R,4R,5R,6R,16R)-5,6-dihydroxy-6-((1R)-1-hydroxyethyl)-4-propan-2-yl-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione19637-66-2NSC-211515NSC 211515LEH69M59GB(3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]-3-(1-methylethyl)-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione17,18-Dinorcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-12-(1-hydroxyethyl)-19-methyl-, (12beta,12(R),13beta,14alpha)-2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-
Database identifiers
- CAS
19637-66-2- PubChem CID
- 99322
- UNII
- LEH69M59GB
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 619
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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