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

C44H57CoN4O14- — CID 175807901

IUPACcobalt;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
SMILESCC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=CC3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)[N-]1.[Co]
InChIInChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-1/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyDYJVYUXQQCPBQJ-HDPLZVLRSA-M
MW924.89 g/mol
LogP6.25
Rot. Bonds18

About 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

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 (PubChem CID 175807901) has the molecular formula C44H57CoN4O14- and a molecular weight of 924.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;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
PubChem CID175807901
Molecular FormulaC44H57CoN4O14-
Molecular Weight924.89 g/mol
Exact Mass924.32
IUPAC Namecobalt;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
SMILESCC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=CC3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)[N-]1.[Co]
InChIInChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-1/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1
InChIKeyDYJVYUXQQCPBQJ-HDPLZVLRSA-M
XLogP6.25
TPSA312.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.89
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=CC3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)[N-]1.[Co].
What is the InChIKey of 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?
The InChIKey is DYJVYUXQQCPBQJ-HDPLZVLRSA-M. The full InChI is InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-1/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 924.89 g/mol, XLogP of 6.25, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175807901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).