(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid

C34H38N4O6 — CID 154041396

About (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid (PubChem CID 154041396) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid
• PubChem CID: 154041396
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)Cc1[nH]c(c(C(=O)O)c1C)C(CC(=O)O)=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)O
• 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/h7,12-13,17,21,35-36,38H,1,8-11,14H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1
• InChIKey: ZQYBRPPAKIIZSS-UWJYYQICSA-N
• XLogP: 4.47
• TPSA: 171.63 Ų
• H-Bond Donors: 6
• 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	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid?

The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid (CID 154041396) is (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid.

What is the SMILES notation for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid?

The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)Cc1[nH]c(c(C(=O)O)c1C)C(CC(=O)O)=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)O.

What is the InChIKey of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid?

The InChIKey is ZQYBRPPAKIIZSS-UWJYYQICSA-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/h7,12-13,17,21,35-36,38H,1,8-11,14H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1.

What are the key properties of (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid?

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 4.47, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 154041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).