Basic information
- CAS
133561-60-1- Standard SMILES
CC=C1/C(=C/c2[nH]c(/C=c3\[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)C1C- InChIKey
NNMALANKTSRILL-BHDVMRNXSA-N- Molecular formula
- C33H38N4O6
- Average molar mass
- 586.7 g/mol
- Monoisotopic mass
- 586.27913494
Names & identifiers
- Preferred name
- 18-Ethyl-3-ethylidene-1,2,3,19,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid
- IUPAC
- 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Names & synonyms
DTXSID401107685NCI60_011310133561-60-118-Ethyl-3-ethylidene-1,2,3,19,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid
Database identifiers
- CAS
133561-60-1- PubChem CID
- 6711642
- DTXSID
DTXSID401107685
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,460
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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