Adelphane
Basic information
- CAS
51810-90-3- Standard SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC.NNc1nnc(NN)c2ccccc12.O=S(=O)(O)O- InChIKey
AXQJLSWBEWJJLV-IOSAXKQOSA-N- Molecular formula
- C41H52N8O13S
- Average molar mass
- 897 g/mol
- Monoisotopic mass
- 896.33745492
Names & identifiers
- Preferred name
- Adelphane
- IUPAC
- (4-hydrazinylphthalazin-1-yl)hydrazine;methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;sulfuric acid
- English name
- Adelphane
- Molecular formula
- C33H40N2O9.C8H10N6.H2O4S
- Molecular weight
- 896.971
Names & synonyms
Adelphane51810-90-3RefChem:915139(3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester, mixt. with 2,3-dihydro-1,4-phthalazinedione dihydrazone sulfate (1:1)
Database identifiers
- CAS
51810-90-3- PubChem CID
- 162111
Properties
Computed structural properties
- Topological polar surface area
- 303 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 12
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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