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

C44H45CoN4O16-7 — CID 139031500

IUPACcobalt(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
SMILESC[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N=C(C=C3[N-]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-].[Co+2]
InChIInChI=1S/C44H54N4O16.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;/h17,23H,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-9/t23-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyDFFFCFUPOVLDTP-IICGDJHVSA-E
MW944.79 g/mol
LogP-4.95
Rot. Bonds20

About 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

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 (PubChem CID 139031500) has the molecular formula C44H45CoN4O16-7 and a molecular weight of 944.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt(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
PubChem CID139031500
Molecular FormulaC44H45CoN4O16-7
Molecular Weight944.79 g/mol
Exact Mass944.22
IUPAC Namecobalt(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
SMILESC[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N=C(C=C3[N-]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-].[Co+2]
InChIInChI=1S/C44H54N4O16.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;/h17,23H,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-9/t23-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyDFFFCFUPOVLDTP-IICGDJHVSA-E
XLogP-4.95
TPSA372.22 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.79
LogP ≤ 5-4.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N=C(C=C3[N-]C(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-].[Co+2].
What is the InChIKey of 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?
The InChIKey is DFFFCFUPOVLDTP-IICGDJHVSA-E. The full InChI is InChI=1S/C44H54N4O16.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;/h17,23H,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-9/t23-,40-,41+,42+,43+,44+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 944.79 g/mol, XLogP of -4.95, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139031500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).