cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate

C43H42CoN4O16-10 — CID 70678585

IUPACcobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[N-]/C(=C\C3=N/C(=C4\[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=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-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1
InChIKeyYVACANFOVGZQFQ-NXQAVURYSA-D
MW929.75 g/mol
LogP-4.71
Rot. Bonds20

About cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate

cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate (PubChem CID 70678585) has the molecular formula C43H42CoN4O16-10 and a molecular weight of 929.75 g/mol. Its IUPAC name is cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate.

Molecular Properties

Compound Namecobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate
PubChem CID70678585
Molecular FormulaC43H42CoN4O16-10
Molecular Weight929.75 g/mol
Exact Mass929.20
IUPAC Namecobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[N-]/C(=C\C3=N/C(=C4\[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=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-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1
InChIKeyYVACANFOVGZQFQ-NXQAVURYSA-D
XLogP-4.71
TPSA373.96 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.75
LogP ≤ 5-4.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate?
The IUPAC name of cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate (CID 70678585) is cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate.
What is the SMILES notation for cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate?
The canonical SMILES for cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate is C[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[N-]/C(=C\C3=N/C(=C4\[N-]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-].[Co].
What is the InChIKey of cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate?
The InChIKey is YVACANFOVGZQFQ-NXQAVURYSA-D. 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-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1.
What are the key properties of cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate?
cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate has a molecular weight of 929.75 g/mol, XLogP of -4.71, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-[(1Z,2S,3S,4Z,7S,11S,14Z,17R,18R)-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-10,18-dihydro-3H-corrin-21,23-diid-3-yl]propanoate is sourced from PubChem (CID 70678585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).