Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)-
Basic information
- CAS
36506-81-7- Standard SMILES
C=C1CC(CC)C(=O)O[C@@H]2CC[N+]3(C)CC=C(COC(=O)C1(C)O)C23O- InChIKey
NJNQFHVIXUJHSN-FBHNOXKOSA-N- Molecular formula
- C19H28NO6+
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.19166261
Names & identifiers
- Preferred name
- Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)-
- IUPAC
- (1R)-4-ethyl-7,17-dihydroxy-7,14-dimethyl-6-methylidene-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
- English name
- (12ξ)-13,19-Didehydro-15,20-dihydro-8,12-dihydroxy-4-methyl-11,16-dioxosenecionan-4-ium
- Molecular formula
- C19H28NO6+
- Molecular weight
- 366.43
Names & synonyms
36506-81-7Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)-(8xi,12xi)-8,12-dihydroxy-4-methyl-11,16-dioxo-13,19-didehydro-15,20-dihydrosenecionan-4-iumDTXSID309578118,12-Dihydroxy-4-methyl-11,16-dioxo-13,19-didehydro-15,20-dihydrosenecionan-4-iumEmiline(12ξ)-13,19-Didehydro-15,20-dihydro-8,12-dihydroxy-4-methyl-11,16-dioxosenecionan-4-ium
Database identifiers
- CAS
36506-81-7- PubChem CID
- 169779
- DTXSID
DTXSID30957811
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 688
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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