Vendal neu
Basic information
- CAS
78891-88-0- Standard SMILES
C=CCN1CC[C@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5.Cl- InChIKey
BSCQQYYIEUPGPN-SNZXNFGMSA-N- Molecular formula
- C60H53ClN6O10
- Average molar mass
- 1,053.5 g/mol
- Monoisotopic mass
- 1,052.3511696
Overview
combination of nalorphine dinicotinate & morphine dinicotinate; used in labor
Names & identifiers
- Preferred name
- Vendal neu
- IUPAC
- [(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate;[(4R,4aR,7S,7aR,12bS)-3-prop-2-enyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate;hydrochloride
Names & synonyms
Vendal neu78891-88-0RefChem:193918Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-(5alpha,6alpha)-, (5alpha,6alpha)-, di-3-pyridinecarboxylate (ester), hydrochloride, mixt. with (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-17-(2-propenyl)morphinan-3,6-diol di-3-pyridinecarboxylate (ester), monohydrochlorideMorphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, (5alpha,6alpha)-, di-3-pyridinecarboxylate (ester), hydrochloride, mixt. with (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-17-(2-propenyl)morphinan-3,6-diol di-3-pyridinecarboxylate (ester), monohydrchloride
Database identifiers
- CAS
78891-88-0- PubChem CID
- 129010923
Properties
Computed structural properties
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 14
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 1,950
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Compound notes
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