3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt

C45H54CoN5O13-7 — CID 70679021

IUPAC3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt
SMILESC/C1=C2/[N-][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(N)=O)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-].[Co]
InChIInChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeyDIXLNCNUZKHJJY-OKJGWHJPSA-G
MW931.88 g/mol
LogP-1.91
Rot. Bonds18

About 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt

3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt (PubChem CID 70679021) has the molecular formula C45H54CoN5O13-7 and a molecular weight of 931.88 g/mol. Its IUPAC name is 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt.

Molecular Properties

Compound Name3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt
PubChem CID70679021
Molecular FormulaC45H54CoN5O13-7
Molecular Weight931.88 g/mol
Exact Mass931.31
IUPAC Name3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt
SMILESC/C1=C2/[N-][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(N)=O)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-].[Co]
InChIInChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeyDIXLNCNUZKHJJY-OKJGWHJPSA-G
XLogP-1.91
TPSA335.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.88
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt 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 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt?
The IUPAC name of 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt (CID 70679021) is 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt.
What is the SMILES notation for 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt?
The canonical SMILES for 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt is C/C1=C2/[N-][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(N)=O)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-].[Co].
What is the InChIKey of 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt?
The InChIKey is DIXLNCNUZKHJJY-OKJGWHJPSA-G. The full InChI is InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1.
What are the key properties of 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt?
3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt has a molecular weight of 931.88 g/mol, XLogP of -1.91, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-7-(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-2,18-bis(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt is sourced from PubChem (CID 70679021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).