hydroxy[4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride

• ChemBase ID: 104849
• Molecular Formular: C62H90ClCoN13O15P
• Molecular Mass: 1382.816061
• Monoisotopic Mass: 1381.54374356
• SMILES: Cl.CC(CNC(=O)CCC1(C)C(CC(=O)N)C2N([Co+]O)/C/1=C(/C)\C1=N/C(=C\C3=N/C(=C(/C)\C4=NC2(C)C(C)(CC(=O)N)C4CCC(=O)N)/C(C)(CC(=O)N)C3CCC(=O)N)/C(C)(C)C1CCC(=O)N)OP(=O)([O-])OC1C(O)C(OC1CO)n1cnc2c1cc(C)c(C)c2
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OC(CNC(=O)CCC1(C)C(CC(=O)N)C2N(/C/1=C(/C)\C1=N/C(=C\C3=N/C(=C(\C4=NC2(C)C(C)(CC(=O)N)C4CCC(=O)N)/C)/C(C3CCC(=O)N)(C)CC(=O)N)/C(C1CCC(=O)N)(C)C)[Co+]O)C)[O-])O)n1cnc2c1cc(C)c(c2)C.Cl
• InChI: InChI=1S/C62H90N13O14P.ClH.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H;;1H2/q;;+3;/p-3
• InChIKey: KEHNCSYXYMMUCO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: hydroxy[4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride
• IUPAC Traditional name: hydroxy[4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride
• Synonyms: Acetatocobalamin; Vitamin B12a; HYDROXOCOBALAMIN HYDROCHLORIDE

Database IDs

• CAS Number: 78091-12-0
• EC Number: 261-200-3
• PubChem SID: 162093057
• PubChem CID: 71299738

CALCULATED PROPERTIES

• Acid pKa: 1.8410834
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -4.583825
• LogD (pH = 7.4): -4.619762
• Log P: -4.402329
• Molar Refractivity: 333.0836 cm^3
• Polarizability: 133.40277 Å^3
• Polar Surface Area: 474.29 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02157409

Hydrochloride
Purity: 98%
Crystalline