Biliverdin IX beta dimethyl ester

HCID 6443733

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Basic information

CAS: 24769-92-4
Standard SMILES: C=CC1=C(C)C(/C=c2/[nH]/c(=C/c3[nH]c(/C=C4\NC(=O)C(C)=C4CCC(=O)OC)c(CCC(=O)OC)c3C)c(C)c2C=C)=NC1=O
InChIKey: GZQCAVNUDCCVQQ-IFFUUYNNSA-N
Molecular formula: C35H38N4O6
Average molar mass: 610.7 g/mol
Monoisotopic mass: 610.27913494

Names & identifiers

Preferred name: Biliverdin IX beta dimethyl ester
IUPAC: methyl 3-[(2Z)-2-[[5-[(E)-[(5E)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate

Names & synonyms

Biliverdin IX beta dimethyl ester24769-92-4methyl 3-[(2Z)-2-[[5-[(E)-[(5E)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate13,18-Diethenyl-1,19,22,24-tetrahydro-2,8,12,17-tetramethyl-1,19-dioxo-21H-biline-3,7-dipropanoic acid, dimethyl ester

Database identifiers

CAS: 24769-92-4
PubChem CID: 6443733

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 139 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 13
Heavy atoms: 45
Formal charge: 0
Complexity: 1,570

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