Trospectomycin Sulfate

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Basic information

CAS: 88851-61-0
Standard SMILES: CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1.O.O.O.O.O.O=S(=O)(O)O
InChIKey: OVRRRVRNZXZTQN-UGJPNPBFSA-N
Molecular formula: C17H42N2O16S
Average molar mass: 562.6 g/mol
Monoisotopic mass: 562.22550443

Overview

See also: Trospectomycin (has active moiety).

Names & identifiers

Preferred name: Trospectomycin Sulfate
IUPAC: (1R,3S,5R,8R,10R,11S,12S,13R,14S)-5-butyl-8,12,14-trihydroxy-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;sulfuric acid;pentahydrate

Names & synonyms

TROSPECTOMYCIN SULFATETrospectomycin sulphate88851-61-0OQI7Q5916EU-63366FU-63,366F4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, 2-butyldecahydro-4a,7,9-trihydroxy-6,8-bis(methylamino)-, (2R-(2alpha,4abeta,5abeta,6beta,7beta,8beta,9alpha,9aalpha,10abeta))-, sulfate (1:1) (salt)RefChem:1922764333136H26SpexilTrospectomycin sulfate [USAN]trospectomycin sulfate pentahydrate

Show more names

Trospectomycin sulfate (USAN)UNII-OQI7Q5916ETrospectomycinsulfat(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-Butyldecahydro-4a,7,9-trihydroxy-6,8-bis(methylamino)-4H-pyrano(2,3-b)(1,4)benzodioxin-4-one sulfate (1:1) (salt), pentahydrate(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-Butyldecahydro-4a,7,9-trihydroxy-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one sulfate (1:1) (salt), pentahydrateCHEMBL3989433SCHEMBL10960321(1R,3S,5R,8R,10R,11S,12S,13R,14S)-5-butyl-8,12,14-trihydroxy-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;sulfuric acid;pentahydrate

Database identifiers

CAS: 88851-61-0
PubChem CID: 6917880
ChEMBL: CHEMBL3989433

Properties

Computed structural properties

Topological polar surface area: 217 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 18
Rotatable bonds: 5
Heavy atoms: 36
Formal charge: 0
Complexity: 603

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Compound notes

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