cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

C42H42CoN4O16-4 — CID 155923466

IUPACcobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=c3\[n-]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[n-]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\[N-]C(=C(CCC(=O)O)[C@]3(C)CC(=O)O)/C=C/1[N-]2.[Co]
InChIInChI=1S/C42H42N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1
InChIKeyHFSVDVOJBRPMOW-NBUGCWMUSA-N
MW917.74 g/mol
LogP2.71
Rot. Bonds20

About cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (PubChem CID 155923466) has the molecular formula C42H42CoN4O16-4 and a molecular weight of 917.74 g/mol. Its IUPAC name is cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.

Molecular Properties

Compound Namecobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
PubChem CID155923466
Molecular FormulaC42H42CoN4O16-4
Molecular Weight917.74 g/mol
Exact Mass917.19
IUPAC Namecobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
SMILESC[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=c3\[n-]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[n-]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\[N-]C(=C(CCC(=O)O)[C@]3(C)CC(=O)O)/C=C/1[N-]2.[Co]
InChIInChI=1S/C42H42N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1
InChIKeyHFSVDVOJBRPMOW-NBUGCWMUSA-N
XLogP2.71
TPSA354.80 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.74
LogP ≤ 52.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid with MolForge

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Related Compounds

iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 46398826
iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 169493499
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 164890053
3-[(1Z,4Z,10Z,13R,14Z)-18-(2-carboxyethyl)-7,13-diethyl-12-hydroxy-3,8,13,17-tetramethyl-12H-porphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957365
3-[(1Z,3'S,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-7-ethyl-3,3',8,13,17-pentamethylspiro[13H-porphyrin-21,22,23,24-tetraide-12,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 166643171
iron(4+);3-[(2R,3S,5Z,7R,8S,9Z,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-1,2,4,7-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 74331724
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11963586
3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626565
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
3-[(10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,20-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957330
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
3-[2,6-dichloro-4-(2,4-dichlorophenyl)phenyl]propanoic acid
CID 59946858

Frequently Asked Questions

What is the IUPAC name of cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The IUPAC name of cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (CID 155923466) is cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.
What is the SMILES notation for cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The canonical SMILES for cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is C[C@]1(CC(=O)O)C(CCC(=O)O)=C2/C=c3\[n-]/c(c(CCC(=O)O)c3CC(=O)O)=C\c3[n-]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\[N-]C(=C(CCC(=O)O)[C@]3(C)CC(=O)O)/C=C/1[N-]2.[Co].
What is the InChIKey of cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
The InChIKey is HFSVDVOJBRPMOW-NBUGCWMUSA-N. The full InChI is InChI=1S/C42H42N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1.
What are the key properties of cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?
cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid has a molecular weight of 917.74 g/mol, XLogP of 2.71, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-[(1Z,4Z,8S,9Z,13S,14Z)-7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is sourced from PubChem (CID 155923466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).