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

C43H50CoN4O16-2 — CID 175808120

IUPACcobalt;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
SMILESC[C@@]1(CC(=O)O)C2=CC3=N/C(=C4\N=C(/C=C5\[N-][C@@](C)(CC(=C1CCC(=O)O)[N-]2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.[Co]
InChIInChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1
InChIKeyYVACANFOVGZQFQ-NXQAVURYSA-L
MW937.82 g/mol
LogP5.97
Rot. Bonds20

About 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

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 (PubChem CID 175808120) has the molecular formula C43H50CoN4O16-2 and a molecular weight of 937.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;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
PubChem CID175808120
Molecular FormulaC43H50CoN4O16-2
Molecular Weight937.82 g/mol
Exact Mass937.26
IUPAC Namecobalt;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
SMILESC[C@@]1(CC(=O)O)C2=CC3=N/C(=C4\N=C(/C=C5\[N-][C@@](C)(CC(=C1CCC(=O)O)[N-]2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.[Co]
InChIInChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1
InChIKeyYVACANFOVGZQFQ-NXQAVURYSA-L
XLogP5.97
TPSA351.32 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.82
LogP ≤ 55.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(CC(=O)O)C2=CC3=N/C(=C4\N=C(/C=C5\[N-][C@@](C)(CC(=C1CCC(=O)O)[N-]2)C(CC(=O)O)=C5CCC(=O)O)[C@](C)(CCC(=O)O)[C@H]4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O.[Co].
What is the InChIKey of 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?
The InChIKey is YVACANFOVGZQFQ-NXQAVURYSA-L. The full InChI is InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 937.82 g/mol, XLogP of 5.97, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175808120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).