2-deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamine

HCID 3083374

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Basic information

CAS: 143084-95-1
Standard SMILES: Cc1ccc(S(=O)(=O)NC2CC(NS(=O)(=O)c3ccc(C)cc3)C3OC(C)(C)OC3C2OC2OC3COC(C)(C)OC3C3C2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NKSAETPCYNTDOX-UHFFFAOYSA-N
Molecular formula: C39H49N3O12S3
Average molar mass: 848 g/mol
Monoisotopic mass: 847.24783753

Overview

structure given in first source

Names & identifiers

Preferred name: 2-deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamine
IUPAC: N-[7-[[10,10-dimethyl-3-(4-methylphenyl)sulfonyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecan-5-yl]oxy]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
English name: 2-deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamine
Molecular formula: C39H49N3O12S3
Molecular weight: 848.01426

Names & synonyms

Ddtmsp143084-95-12-Deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamineRefChem:86728D-Streptamine, 2-deoxy-6-O-(hexahydro-6,6-dimethyl-1-((4-methylphenyl)sulfonyl)-1H-(1,3)dioxino(4',5':5,6)pyrano(3,4-b)azirin-2-yl)-4,5-O-(1-methylethylidene)-N,N'-bis((4-methylphenyl)sulfonyl)-, (1aS-(1aalpha,2alpha,3aalpha,7abeta,7balpha))-DTXSID00931744N,N'-(7-{[2,2-Dimethyl-7-(4-methylbenzene-1-sulfonyl)hexahydro-2H,4H-[1,3]dioxino[4',5':5,6]pyrano[3,4-b]aziren-6-yl]oxy}-2,2-dimethylhexahydro-2H-1,3-benzodioxole-4,6-diyl)bis(4-methylbenzene-1-sulfonamide)N,N'-(7-{[2,2-Dimethyl-7-(4-methylbenzene-1-sulfonyl)hexahydro-2H,4H-[1,3]dioxino[4',5':5,6]pyrano[3,4-b]azirin-6-yl]oxy}-2,2-dimethylhexahydro-2H-1,3-benzodioxole-4,6-diyl)bis(4-methylbenzene-1-sulfonamide)

Database identifiers

CAS: 143084-95-1
PubChem CID: 3083374
DTXSID: DTXSID00931744

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 210 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 15
Rotatable bonds: 10
Heavy atoms: 57
Formal charge: 0
Complexity: 1,770

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