cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid

C44H51CoN4O16+ — CID 50912771

About cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid

cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid (PubChem CID 50912771) has the molecular formula C44H51CoN4O16+ and a molecular weight of 950.84 g/mol. Its IUPAC name is cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid.

Molecular Properties

• Compound Name: cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid
• PubChem CID: 50912771
• Molecular Formula: C44H51CoN4O16+
• Molecular Weight: 950.84 g/mol
• Exact Mass: 950.26
• IUPAC Name: cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid
• SMILES: CC1OC(=O)CC2(C)C(CCC(=O)O)/C3=C/C4=NC(=CC5=NC(=C(CCC(=O)O)C5CC(=O)O)C=C5N=C(C(CC(=O)O)C5(C)CCC(=O)O)C12[N-]3)C(CCC(=O)O)C4(C)CC(=O)O.[Co+2]
• InChI: InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,22-25H,5-14,18-19H2,1-4H3,(H8,45,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1
• InChIKey: MPGMCAOIICAHTP-UHFFFAOYSA-M
• XLogP: 5.10
• TPSA: 338.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.84
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid?

The IUPAC name of cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid (CID 50912771) is cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid.

What is the SMILES notation for cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid?

The canonical SMILES for cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid is CC1OC(=O)CC2(C)C(CCC(=O)O)/C3=C/C4=NC(=CC5=NC(=C(CCC(=O)O)C5CC(=O)O)C=C5N=C(C(CC(=O)O)C5(C)CCC(=O)O)C12[N-]3)C(CCC(=O)O)C4(C)CC(=O)O.[Co+2].

What is the InChIKey of cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid?

The InChIKey is MPGMCAOIICAHTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,22-25H,5-14,18-19H2,1-4H3,(H8,45,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1.

What are the key properties of cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid?

cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid has a molecular weight of 950.84 g/mol, XLogP of 5.10, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid is sourced from PubChem (CID 50912771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).