[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
Basic information
- CAS
69787-05-9- Standard SMILES
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14- InChIKey
SVMCGAKQNRLCHV-SBONBFDRSA-N- Molecular formula
- C37H52N2O11
- Average molar mass
- 700.8 g/mol
- Monoisotopic mass
- 700.35711048
Overview
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate has been reported in Delphinium cashmerianum and Aconitum barbatum with data available.
Names & identifiers
- Preferred name
- [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
- IUPAC
- [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
Names & synonyms
69787-05-9DTXSID20990030[(17R)-20-Ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl]methyl 2-(4-methoxy-4-oxobutanamido)benzoateN-(2-{[(20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)-4-methoxy-4-oxobutanimidic acid
Database identifiers
- CAS
69787-05-9- PubChem CID
- 102401347
- DTXSID
DTXSID20990030
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 14
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,330
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Compound notes
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