copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C36H40CuN4NaO6+3 — CID 52919925

IUPACcopper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OCC)[C@@H]3C.[Cu+2].[Na+]
InChIInChI=1S/C36H40N4O6.Cu.Na/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)46-10-3)34(39-27)24(13-31(41)42)35-33(36(44)45)20(7)28(40-35)16-30-22(9-2)18(5)26(38-30)15-29(21)37-25;;/h8,14-16,19,23,37-38H,1,9-13H2,2-7H3,(H,41,42)(H,44,45);;/q;+2;+1/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-;;/t19-,23-;;/m0../s1
InChIKeyYIFXDMMESNQHEM-SLQTVZMVSA-N
MW711.27 g/mol
LogP4.01
Rot. Bonds9

About copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 52919925) has the molecular formula C36H40CuN4NaO6+3 and a molecular weight of 711.27 g/mol. Its IUPAC name is copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Namecopper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
PubChem CID52919925
Molecular FormulaC36H40CuN4NaO6+3
Molecular Weight711.27 g/mol
Exact Mass710.21
IUPAC Namecopper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OCC)[C@@H]3C.[Cu+2].[Na+]
InChIInChI=1S/C36H40N4O6.Cu.Na/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)46-10-3)34(39-27)24(13-31(41)42)35-33(36(44)45)20(7)28(40-35)16-30-22(9-2)18(5)26(38-30)15-29(21)37-25;;/h8,14-16,19,23,37-38H,1,9-13H2,2-7H3,(H,41,42)(H,44,45);;/q;+2;+1/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-;;/t19-,23-;;/m0../s1
InChIKeyYIFXDMMESNQHEM-SLQTVZMVSA-N
XLogP4.01
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.27
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid with MolForge

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Related Compounds

(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,5,8,13,17-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 59972126
2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethyl-trimethylazanium
CID 164708432
2-(dimethylamino)ethyl (17S,18S)-20-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 102397315
18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 165055352
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10219242
(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[3-tris(trimethylsilyloxy)silylpropylamino]ethyl]-18-[3-oxo-3-[3-tris(trimethylsilyloxy)silylpropylamino]propyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 164708413
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
(2S)-2-[3-[(2S,3S)-20-[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
CID 132557850

Frequently Asked Questions

What is the IUPAC name of copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The IUPAC name of copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 52919925) is copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.
What is the SMILES notation for copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The canonical SMILES for copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)OCC)[C@@H]3C.[Cu+2].[Na+].
What is the InChIKey of copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
The InChIKey is YIFXDMMESNQHEM-SLQTVZMVSA-N. The full InChI is InChI=1S/C36H40N4O6.Cu.Na/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)46-10-3)34(39-27)24(13-31(41)42)35-33(36(44)45)20(7)28(40-35)16-30-22(9-2)18(5)26(38-30)15-29(21)37-25;;/h8,14-16,19,23,37-38H,1,9-13H2,2-7H3,(H,41,42)(H,44,45);;/q;+2;+1/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,34-24-,35-24-;;/t19-,23-;;/m0../s1.
What are the key properties of copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 711.27 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 52919925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).