Aconitane-4-methanol, 20-ethyl-1,6,14,16-tetramethoxy-7,8-[methylenebis(oxy)]-, 4-[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate], (1I+/-,6I(2),14I+/-,16I(2))-
Basic information
- CAS
26000-16-8- Standard SMILES
CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CCC(OC)C34C1C1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5C1OC)[C@@H](OC)[C@@H]42- InChIKey
KOWWOODYPWDWOJ-PNYQETMBSA-N- Molecular formula
- C38H50N2O10
- Average molar mass
- 694.8 g/mol
- Monoisotopic mass
- 694.3465458
Overview
See also: Elatine (annotation moved to).
Names & identifiers
- Preferred name
- Aconitane-4-methanol, 20-ethyl-1,6,14,16-tetramethoxy-7,8-[methylenebis(oxy)]-, 4-[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate], (1I+/-,6I(2),14I+/-,16I(2))-
- IUPAC
- [(2R,3R,5R,6S,8R,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Names & synonyms
DTXSID20110014026000-16-8Aconitane-4-methanol, 20-ethyl-1,6,14,16-tetramethoxy-7,8-[methylenebis(oxy)]-, 4-[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate], (1I+/-,6I(2),14I+/-,16I(2))-
Database identifiers
- CAS
26000-16-8- PubChem CID
- 165366372
- DTXSID
DTXSID201100140
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,430
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Related reactions
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Compound notes
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