Basic information
- CAS
50676-21-6- Standard SMILES
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@H]13)[C@@H](OC)[C@H]24- InChIKey
TUFFXFNBZVRWRL-FQCWPTJPSA-N- Molecular formula
- C26H41NO8
- Average molar mass
- 495.6 g/mol
- Monoisotopic mass
- 495.28321727
Overview
Acetyldelcosine has been reported in Delphinium macrocentrum, Aconitum japonicum, and other organisms with data available.
Names & identifiers
- Preferred name
- Delcosine 14-acetate
- IUPAC
- [(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
- English name
- 14-Acetyldelcosine
- Molecular formula
- C26H41NO8
- Molecular weight
- 495.61
Names & synonyms
AcetyldelcosineLucaconine, acetyl-Delcosine 14-acetate14-O-AcetyldelcosineJTG60VG6L0UNII-JTG60VG6L050676-21-6Aconitane-1,7,8,14-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6beta,14alpha,16beta)-Aconitane-1,7,8,14-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1.alpha.,6.beta.,14.alpha.,16.beta.)-((1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) acetate[(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetateRefChem:200399
Show more names
20-Ethyl-6β,16β-dimethoxy-4-(methoxymethyl)aconitane-1α,7,8,14α-tetrol 14-acetateAconitane-1,7,8,14-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1α,6β,14α,16β)-
14-acetyldelcosine
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 903
Physicochemical properties
- FDA UNII
- 60 VG6L0 · JTG60VG6L0
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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