[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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),11,15,17(20)-hexaen-21-yl]cobaltcarbonitrile hydrate

• ChemBase ID: 156766
• Molecular Formular: C49H74CoN12O9
• Molecular Mass: 1034.12006
• Monoisotopic Mass: 1033.50336701
• SMILES: C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]4([C@@]([C@@H](C1=N4)CCC(=O)N)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)N)/N2[Co]C#N)CCC(=O)N)(C)CC(=O)N.O
• Canonical SMILES: N#C[Co]N1/C/2=C\C3=N/C(=C(/C)\C4=NC([C@@]5(N=C(/C(=C\1/[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)/C)[C@@H](CCC(=O)N)[C@]5(C)CC(=O)N)C)[C@@H]([C@@]4(C)CCC(=O)NC[C@H](O)C)CC(=O)N)/[C@H](C3(C)C)CCC(=O)N.O
• InChI: InChI=1S/C48H73N11O8.CN.Co.H2O/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;1-2;;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);;;1H2/q;;+1;/p-1/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;;;/m1.../s1
• InChIKey: HVTKRZRHJUUDGA-CIPWAPCHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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),11,15,17(20)-hexaen-21-yl]cobaltcarbonitrile hydrate
• IUPAC Traditional name: [(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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),11,15,17(20)-hexaen-21-yl]cobaltcarbonitrile hydrate
• Synonyms: Aquo-cyano-cobinamide; Nitrite ionophore III; 水-氰基-羟钴胺; 亚硝酸根离子载体 III

Database IDs

• CAS Number: 13963-62-7
• MDL Number: MFCD00239454
• PubChem SID: 24886431; 162250903
• PubChem CID: 16218451

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -7.688651
• LogD (pH = 7.4): -4.4689674
• Log P: -3.0261
• Molar Refractivity: 259.761 cm^3
• Polarizability: 102.11441 Å^3
• Polar Surface Area: 371.98 Å^2
• Rotatable Bonds: 21
• 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: -20°C

Product Information

• Grade: Selectophore™
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C49H74CoN12O9

DETAILS

Sigma Aldrich - 72595

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore employed in fiber optic sensors for NOX1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH