hydroxy[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-{[(2R,3S,4R,5S)-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[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride

• ChemBase ID: 130722
• Molecular Formular: C62H90ClCoN13O15P
• Molecular Mass: 1382.816061
• Monoisotopic Mass: 1381.54374356
• SMILES: Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]1([C@H]([C@@H]2[C@]3([C@@]([C@@H](C(=N3)/C(=C\3/[C@@]([C@@H](C(=N3)/C=C\3/C([C@@H](C(=N3)/C(=C/1\N2[Co+]O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.Cl
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N(/C/1=C(/C)\C1=N/C(=C\C3=N/C(=C(\C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/C)/[C@@]([C@@H]3CCC(=O)N)(C)CC(=O)N)/C([C@@H]1CCC(=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/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1
• InChIKey: KEHNCSYXYMMUCO-BXSGNKEGSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: hydroxy[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-{[(2R,3S,4R,5S)-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,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride
• IUPAC Traditional name: hydroxy[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,16Z,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-{[(2R,3S,4R,5S)-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,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium hydrochloride
• Synonyms: Hydroxocobalamin hydrochloride; 维生素 B12a; 羟钴胺 盐酸盐

Database IDs

• CAS Number: 58288-50-9
• EC Number: 261-200-3
• MDL Number: MFCD00167463
• PubChem SID: 162225000; 24895784
• PubChem CID: 46783759

CALCULATED PROPERTIES

• Acid pKa: 1.8410834
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -8.333373
• LogD (pH = 7.4): -4.5855017
• Log P: -4.143233
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Grade: analytical standard, for drug analysis