cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate

C44H47CoN4O16-9 — CID 71296185

IUPACcobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co]
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);/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyCTBUWOZIOQAVEZ-RDKWKEIWSA-E
MW946.80 g/mol
LogP-5.22
Rot. Bonds20

About cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate

cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate (PubChem CID 71296185) has the molecular formula C44H47CoN4O16-9 and a molecular weight of 946.80 g/mol. Its IUPAC name is cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate.

Molecular Properties

Compound Namecobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate
PubChem CID71296185
Molecular FormulaC44H47CoN4O16-9
Molecular Weight946.80 g/mol
Exact Mass946.24
IUPAC Namecobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co]
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);/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyCTBUWOZIOQAVEZ-RDKWKEIWSA-E
XLogP-5.22
TPSA372.22 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.80
LogP ≤ 5-5.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate?
The IUPAC name of cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate (CID 71296185) is cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate.
What is the SMILES notation for cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate?
The canonical SMILES for cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate is C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)N=C(CC3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co].
What is the InChIKey of cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate?
The InChIKey is CTBUWOZIOQAVEZ-RDKWKEIWSA-E. 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);/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1.
What are the key properties of cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate?
cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate has a molecular weight of 946.80 g/mol, XLogP of -5.22, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoate is sourced from PubChem (CID 71296185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).