cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid

C44H55CoN4O16+ — CID 50912774

IUPACcobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
SMILESCC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)/C(=C/C4=NC(C)(C5N=C(CC(=N1)C(CCC(=O)O)=C2CC(=O)O)C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)O)C4CCC(=O)O)[N-]3.[Co+2]
InChIInChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1
InChIKeyRFBIUXAOZAPWCC-UHFFFAOYSA-M
MW954.87 g/mol
LogP5.46
Rot. Bonds20

About cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid

cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid (PubChem CID 50912774) has the molecular formula C44H55CoN4O16+ and a molecular weight of 954.87 g/mol. Its IUPAC name is cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid.

Molecular Properties

Compound Namecobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
PubChem CID50912774
Molecular FormulaC44H55CoN4O16+
Molecular Weight954.87 g/mol
Exact Mass954.29
IUPAC Namecobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
SMILESCC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)/C(=C/C4=NC(C)(C5N=C(CC(=N1)C(CCC(=O)O)=C2CC(=O)O)C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)O)C4CCC(=O)O)[N-]3.[Co+2]
InChIInChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1
InChIKeyRFBIUXAOZAPWCC-UHFFFAOYSA-M
XLogP5.46
TPSA349.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.87
LogP ≤ 55.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid with MolForge

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Related Compounds

cobalt(2+);3-[(1R,2S,3S,5Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
CID 50920962
cobalt;3-[(1R,2S,3S,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,11,12,15,17-heptamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid
CID 175807901
3-[(1R,2S,3S,4Z,7S,11S,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
CID 5280916
cobalt(2+);3-[(1R,2S,3S,7S,11S,17R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15-dihydro-3H-corrin-22-id-3-yl]propanoate
CID 139031500
cobalt;3-[(1Z,2S,3S,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-22,23-diid-3-yl]propanoic acid
CID 175808120
3-[(1R,2S,3S,4Z,7S,11S,17R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
CID 5280917
3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 101061066
3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 11953857
3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,24-hexahydrocorrin-8-yl]propanoic acid
CID 176525369
3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 5462315
iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 46398826
3-[(2R,3S,4Z,8S,9Z,12S,13S,14Z,18R,19E)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,11,12,18,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 46398817

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid?
The IUPAC name of cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid (CID 50912774) is cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid.
What is the SMILES notation for cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid?
The canonical SMILES for cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid is CC12CC3=C(CCC(=O)O)C(C)(CC(=O)O)/C(=C/C4=NC(C)(C5N=C(CC(=N1)C(CCC(=O)O)=C2CC(=O)O)C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)O)C4CCC(=O)O)[N-]3.[Co+2].
What is the InChIKey of cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid?
The InChIKey is RFBIUXAOZAPWCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1.
What are the key properties of cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid?
cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid has a molecular weight of 954.87 g/mol, XLogP of 5.46, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-[(5Z)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-22-id-3-yl]propanoic acid is sourced from PubChem (CID 50912774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).