N,N',N'',N'''-tetra(2,3,4-trihydroxybenzoyl)spermine

HCID 196757

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Basic information

CAS: 119493-62-8
Standard SMILES: O=C(NCCCN(CCCCN(CCCNC(=O)c1ccc(O)c(O)c1O)C(=O)c1ccc(O)c(O)c1O)C(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: NXLVZDKZEHSFRX-UHFFFAOYSA-N
Molecular formula: C38H42N4O16
Average molar mass: 810.8 g/mol
Monoisotopic mass: 810.25958126

Overview

structure given in first source

Names & identifiers

Preferred name: N,N',N'',N'''-tetra(2,3,4-trihydroxybenzoyl)spermine
IUPAC: 2,3,4-trihydroxy-N-[3-[(2,3,4-trihydroxybenzoyl)-[4-[(2,3,4-trihydroxybenzoyl)-[3-[(2,3,4-trihydroxybenzoyl)amino]propyl]amino]butyl]amino]propyl]benzamide
English name: N,N',N'',N'''-tetra(2,3,4-trihydroxybenzoyl)spermine
Molecular formula: C38H42N4O16
Molecular weight: 810.76

Names & synonyms

Tetra-thb-spermine119493-62-8N,N',N'',N'''-Tetra(2,3,4-trihydroxybenzoyl)spermineDTXSID90152466RefChem:160882DTXCID7074957Benzamide, N,N'-1,4-butanediylbis(2,3,4-trihydroxy-N-(3-((2,3,4-trihydroxybenzoyl)amino)propyl))Benzamide, N,N'-1,4-butanediylbis(2,3,4-trihydroxy-N-(3-((2,3,4-trihydroxybenzoyl)amino)propyl)-N,N'-(Butane-1,4-diyl)bis{2,3,4-trihydroxy-N-[3-(2,3,4-trihydroxybenzamido)propyl]benzamide}Benzamide, N,N'-1,4-butanediylbis[2,3,4-trihydroxy-N-[3-[(2,3,4-trihydroxybenzoyl)amino]propyl]-

Database identifiers

CAS: 119493-62-8
PubChem CID: 196757
DTXSID: DTXSID90152466

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 342 Å²
Hydrogen bond donors: 14
Hydrogen bond acceptors: 16
Rotatable bonds: 17
Heavy atoms: 58
Formal charge: 0
Complexity: 1,250

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