N-[(2S)-2-hydroxypropyl]-3-[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-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-4-yl]propanamide; cobaltdicarbonitrile

• ChemBase ID: 133017
• Molecular Formular: C50H73CoN13O8
• Molecular Mass: 1043.13012
• Monoisotopic Mass: 1042.50370136
• SMILES: C/C/1=C/2\[C@H]([C@]([C@@](N2)(C2[C@@H]([C@@](C(=N2)/C(=C\2/[C@H](C(C(=N2)/C=C\2/[C@H]([C@](C1=N2)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.C(#N)[Co]C#N
• Canonical SMILES: C[C@@H](CNC(=O)CC[C@@]1(C)C2=NC([C@@H]1CC(=O)N)[C@]1(C)N/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)O.N#C[Co]C#N
• InChI: InChI=1S/C48H73N11O8.2CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;/b30-19-,39-24-,40-25-;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;/m0.../s1
• InChIKey: NJATWHPHZUGTHR-GXEWULDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-hydroxypropyl]-3-[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-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-4-yl]propanamide; cobaltdicarbonitrile
• IUPAC Traditional name: N-[(2S)-2-hydroxypropyl]-3-[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-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-4-yl]propanamide; cobaltous cyanide
• Synonyms: Cobinamide dicyanide; Dicyanocobinamide; 因子 B; 苯钴胺; 二氰基钴啉醇酰胺

Database IDs

• CAS Number: 27792-36-5
• MDL Number: MFCD00056330
• PubChem SID: 24892558; 162227294
• PubChem CID: 71308618

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -9.612887
• LogD (pH = 7.4): -4.6747355
• Log P: -1.9994829
• Molar Refractivity: 254.0083 cm^3
• Polarizability: 97.26817 Å^3
• Polar Surface Area: 356.98 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 68
• Safety Statements: 36-37
• Storage Temperature: -20°C

Product Information

• Impurities: ≤0.1% vitamin B12

DETAILS

Sigma Aldrich - C3021

Application
用于测定内因子制剂中的非内因子（R 蛋白）。
Biochem/physiol Actions
Dicyanocobinamide (Cbi), a coenzyme B12 precusor, has been used along with various cobalamins in studies of the inhibiton of HIV-1 integrase and nitric oxide synthase(s).