sodium 1-{[3-(2-{[1-(3-{[1,3-bis({[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 178009
• Molecular Formular: C55H83N8NaO29S4
• Molecular Mass: 1471.53349
• Monoisotopic Mass: 1470.40464696
• SMILES: C12CSC(C1NC(=O)N2)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCOCCOCCOCCOc1cc(ccc1)C(=O)NC(CO[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1CO)O)O)O)CO[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1CO)O)O)O)C(=O)NCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@H]([C@@H]1OCC(NC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])NC(=O)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CO[C@@H]1[C@H](CO)O[C@@H]([C@H]([C@H]1O)O)O)O)O.[Na+]
• InChI: InChI=1S/C55H84N8O29S4.Na/c64-24-33-47(43(70)45(72)53(78)90-33)88-26-30(27-89-48-34(25-65)91-54(79)46(73)44(48)71)59-49(74)29-4-3-5-31(22-29)87-19-18-86-17-16-85-15-14-84-13-11-58-51(76)42(50(75)57-10-8-40(69)92-63-39(68)23-36(52(63)77)96(81,82)83)61-38(67)9-20-94-95-21-12-56-37(66)7-2-1-6-35-41-32(28-93-35)60-55(80)62-41;/h3-5,22,30,32-36,41-48,53-54,64-65,70-73,78-79H,1-2,6-21,23-28H2,(H,56,66)(H,57,75)(H,58,76)(H,59,74)(H,61,67)(H2,60,62,80)(H,81,82,83);/q;+1/p-1/t32?,33-,34-,35?,36?,41?,42?,43-,44-,45+,46+,47-,48-,53+,54+;/m1./s1
• InChIKey: BMGRXLLCTZQTBB-ZSTZBVBVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{[3-(2-{[1-(3-{[1,3-bis({[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-{[3-(2-{[1-(3-{[1,3-bis({[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy})propan-2-yl]carbamoyl}phenyl)-1,4,7,10-tetraoxadodecan-12-yl]carbamoyl}-2-(3-{[2-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]disulfanyl}propanamido)acetamido)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: rac-3-[(2-Biotinylamidoethyl)dithiopropionylamino]-N-11-[4-benzoyl]-1,3-bis-(D-mannos-4-yloxy)-2-propylamino]-3,6,9,12-tetraoxododecanyl]-N’-[3-sulfosuccinimidylpropanoyl]malonic Acid Diamide; Sulfo-NHS-(PEG4-bismannose)-SS-biotin

Database IDs

• PubChem SID: 164233919
• PubChem CID: 71752297

CALCULATED PROPERTIES

• Acid pKa: -1.3853818
• H Acceptors: 28
• H Donor: 15
• LogD (pH = 5.5): -10.204829
• LogD (pH = 7.4): -10.205207
• Log P: -7.828439
• Molar Refractivity: 329.9433 cm^3
• Polarizability: 132.486 Å^3
• Polar Surface Area: 543.19 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - S699200

Sulfo-NHS-(PEG4-bismannose)-SS-biotin is a cleavable biotinylated heterobifunctional cross-linking reagent.