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

C45H52CoN4O14-6 — CID 46878471

IUPACcobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate
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+2]
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;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeyZRAQEEAQQLYOBK-OKJGWHJPSA-F
MW931.86 g/mol
LogP-2.64
Rot. Bonds18

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

cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate (PubChem CID 46878471) has the molecular formula C45H52CoN4O14-6 and a molecular weight of 931.86 g/mol. Its IUPAC name is cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate.

Molecular Properties

Compound Namecobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate
PubChem CID46878471
Molecular FormulaC45H52CoN4O14-6
Molecular Weight931.86 g/mol
Exact Mass931.28
IUPAC Namecobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate
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+2]
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;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeyZRAQEEAQQLYOBK-OKJGWHJPSA-F
XLogP-2.64
TPSA332.09 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.86
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate?
The IUPAC name of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate (CID 46878471) is cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate.
What is the SMILES notation for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate?
The canonical SMILES for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate 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+2].
What is the InChIKey of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate?
The InChIKey is ZRAQEEAQQLYOBK-OKJGWHJPSA-F. 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;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1.
What are the key properties of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate?
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate has a molecular weight of 931.86 g/mol, XLogP of -2.64, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate is sourced from PubChem (CID 46878471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).