(9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

C34H38N4O6 — CID 137332371

About (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

(9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (PubChem CID 137332371) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• PubChem CID: 137332371
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(=C(CC(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]/c(c(C)c3CC)=C\2)C(CCC(=O)O)C1C
• InChI: InChI=1S/C34H38N4O6/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/h7,12-14,17,21,35-38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b24-13-,25-12-,28-14?,32-22?
• InChIKey: GWJIUTMYYZZSEQ-DENKBSIPSA-N
• XLogP: 4.42
• TPSA: 171.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The IUPAC name of (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (CID 137332371) is (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

What is the SMILES notation for (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The canonical SMILES for (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid is C=Cc1c2[nH]c(c1C)/C=C1\NC(=C(CC(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]/c(c(C)c3CC)=C\2)C(CCC(=O)O)C1C.

What is the InChIKey of (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The InChIKey is GWJIUTMYYZZSEQ-DENKBSIPSA-N. The full InChI is InChI=1S/C34H38N4O6/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/h7,12-14,17,21,35-38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b24-13-,25-12-,28-14?,32-22?.

What are the key properties of (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

(9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 4.42, 8 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,15Z)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 137332371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).