cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid

C45H59CoN4O14+2 — CID 16722116

IUPACcobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid
SMILESC/C1=C2/[N-][C@H]([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)O)C4(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O.[Co+3]
InChIInChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeySXATWJGWOIKDIW-OKJGWHJPSA-M
MW938.91 g/mol
LogP6.70
Rot. Bonds18

About cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid

cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid (PubChem CID 16722116) has the molecular formula C45H59CoN4O14+2 and a molecular weight of 938.91 g/mol. Its IUPAC name is cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid.

Molecular Properties

Compound Namecobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid
PubChem CID16722116
Molecular FormulaC45H59CoN4O14+2
Molecular Weight938.91 g/mol
Exact Mass938.33
IUPAC Namecobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid
SMILESC/C1=C2/[N-][C@H]([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)O)C4(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O.[Co+3]
InChIInChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeySXATWJGWOIKDIW-OKJGWHJPSA-M
XLogP6.70
TPSA312.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.91
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid?
The IUPAC name of cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid (CID 16722116) is cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid.
What is the SMILES notation for cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid?
The canonical SMILES for cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid is C/C1=C2/[N-][C@H]([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)O)C4(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O.[Co+3].
What is the InChIKey of cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid?
The InChIKey is SXATWJGWOIKDIW-OKJGWHJPSA-M. The full InChI is InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1.
What are the key properties of cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid?
cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid has a molecular weight of 938.91 g/mol, XLogP of 6.70, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid is sourced from PubChem (CID 16722116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).