Arnicolide A
Basic information
- CAS
36505-53-0- Standard SMILES
CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C- InChIKey
NEIIKBWBBCJSQU-HESYKRBGSA-N- Molecular formula
- C17H22O5
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.1467238
Overview
Arnicolide A is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- Arnicolide A
- IUPAC
- [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
- English name
- (3S)-3,3aα,4,4a,7aα,8,9,9aα-Octahydro-4α-acetoxy-3β,4aβ,8α-trimethylazuleno[6,5-b]furan-2,5-dione
- Molecular formula
- C17H22O5
- Molecular weight
- 306.35358
Names & synonyms
Arnicolide ADihydrohelenalin acetate36505-53-06-O-AcetyldihydrohelenalinDihydrohelenalin acatate[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetateCHEMBL425554Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-AC1L9CBQ11alpha,13-dihydrohelenalinacetateCHEBI:2829SCHEMBL30555815
Show more names
(3S)-4α-Acetoxy-3,3aα,4,4a,7aα,8,9,9aα-octahydro-3β,4aβ,8α-trimethylazuleno[6,5-b]furan-2,5-dione(3S)-3,3aα,4,4a,7aα,8,9,9aα-Octahydro-4α-acetoxy-3β,4aβ,8α-trimethylazuleno[6,5-b]furan-2,5-dioneAcetic acid [(3S)-2,5-dioxo-3β,4aβ,8α-trimethyl-3,3aα,4,4a,7aα,8,9,9aα-octahydroazuleno[6,5-b]furan]-4α-yl esterAcetic acid [(3S)-2,5-dioxo-3β,4aβ,8α-trimethyl-2,3,3aα,4,4a,5,7aα,8,9,9aα-decahydroazuleno[6,5-b]furan]-4α-yl ester
DTXSID50190006BDBM50433468(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetateC09299Q27105842
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 565
Chemistry & industry
Additional notes
DefinitionChEBI: Arnicolide A is a sesquiterpene lactone.
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