Hate)

HCID 644348

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Basic information

CAS: 260354-32-3
Standard SMILES: CCCCCC(=O)O[C@H](COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)COP(=O)(O)OC1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: BBFPQXRYRYSJSV-FMKQUOBKSA-N
Molecular formula: C31H56N3O21P3S
Average molar mass: 931.8 g/mol
Monoisotopic mass: 931.23398797

Names & identifiers

Preferred name: Hate)
IUPAC: [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate

Names & synonyms

DTXSID30349378260354-32-3Hate)RefChem:1086369DTXCID30300449hate] (9CI)l]oxy]-2-[(1-oxohexyl)oxy]propyl ester(2R)-2-(Hexanoyloxy)-3-[(hydroxy{[(2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl 6-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoateD-myo-Inositol, 3,4-bis(dihydrogen phosphate) 1-[(2R)-3-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]oxy]-2-[(1-oxohexyl)oxy]propyl hydrogen phosphexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, (2R)-3-[[hydroxy[[(2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphiny

Database identifiers

CAS: 260354-32-3
PubChem CID: 644348
DTXSID: DTXSID30349378

Properties

Computed structural properties

XLogP: -3.8
Topological polar surface area: 398 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 22
Rotatable bonds: 29
Heavy atoms: 59
Formal charge: 0
Complexity: 1,540

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