1,5-Methano-1H-2-benzazepin-7-ol, 2,3,4,5-tetrahydro-2-ethyl-, methylcarbamate (ester), (+-)-,(R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate, hydrate (1:1:1)
Basic information
- CAS
156693-36-6- Standard SMILES
CCN1CCC2CC1c1ccc(N(C)C(=O)O)cc12.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1- InChIKey
AMBVCSZWQXIWQJ-QNBGGDODSA-N- Molecular formula
- C35H38N2O10
- Average molar mass
- 646.7 g/mol
- Monoisotopic mass
- 646.25264541
Names & identifiers
- Preferred name
- 1,5-Methano-1H-2-benzazepin-7-ol, 2,3,4,5-tetrahydro-2-ethyl-, methylcarbamate (ester), (+-)-,(R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate, hydrate (1:1:1)
- IUPAC
- (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(9-ethyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-methylcarbamic acid
Names & synonyms
156693-36-61,5-Methano-1H-2-benzazepin-7-ol, 2,3,4,5-tetrahydro-2-ethyl-, methylcarbamate (ester), (+-)-,(R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate, hydrate (1:1:1)RefChem:221411DTXSID60935501(2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(2-ethyl-2,3,4,5-tetrahydro-1H-1,5-methano-2-benzazepin-7-yl)(methyl)carbamic acid (1/1)2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(2-ethyl-2,3,4,5-tetrahydro-1H-1,5-methano-2-benzazepin-7-yl)methylcarbamic acid (1/1)
Database identifiers
- CAS
156693-36-6- PubChem CID
- 3074342
- DTXSID
DTXSID60935501
Properties
Computed structural properties
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 893
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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