magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid

C34H34MgN4O6 — CID 90471452

IUPACmagnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Mg+2]
InChIInChI=1S/C34H36N4O6.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1
InChIKeyUVOXKYYHMDAWNK-PVMVIUQGSA-L
MW618.97 g/mol
LogP5.87
Rot. Bonds8

About magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid

magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid (PubChem CID 90471452) has the molecular formula C34H34MgN4O6 and a molecular weight of 618.97 g/mol. Its IUPAC name is magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid.

Molecular Properties

Compound Namemagnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
PubChem CID90471452
Molecular FormulaC34H34MgN4O6
Molecular Weight618.97 g/mol
Exact Mass618.23
IUPAC Namemagnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Mg+2]
InChIInChI=1S/C34H36N4O6.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1
InChIKeyUVOXKYYHMDAWNK-PVMVIUQGSA-L
XLogP5.87
TPSA165.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.97
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid with MolForge

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Related Compounds

zinc (17S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 140577674
copper (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-(ethylamino)-2-oxoethyl]-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 164708423
copper 20-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 154658455
zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 143781515
copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid
CID 163342955
copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid
CID 59884340
copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
CID 146673041
magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
CID 122706159
copper methyl 3-(16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl)propanoate
CID 4667595
copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972117
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 5287448
potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
CID 173050571

Frequently Asked Questions

What is the IUPAC name of magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?
The IUPAC name of magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid (CID 90471452) is magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid.
What is the SMILES notation for magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?
The canonical SMILES for magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Mg+2].
What is the InChIKey of magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?
The InChIKey is UVOXKYYHMDAWNK-PVMVIUQGSA-L. The full InChI is InChI=1S/C34H36N4O6.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1.
What are the key properties of magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?
magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid has a molecular weight of 618.97 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid is sourced from PubChem (CID 90471452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).