(17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C34H36N4O6 — CID 138756707

About (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

(17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 138756707) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
• PubChem CID: 138756707
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c(C)c2[nH]c1cc1[nH]c(cc3nc(c(CC(=O)O)c4nc(c2C)[C@H](CCC(=O)O)C4)C(C(=O)O)=C3C)c(CC)c1C
• InChI: InChI=1S/C34H36N4O6/c1-7-20-15(3)23-13-27-21(8-2)16(4)31(37-27)18(6)32-19(9-10-28(39)40)11-25(38-32)22(12-29(41)42)33-30(34(43)44)17(5)24(36-33)14-26(20)35-23/h8,13-14,19,35,37H,2,7,9-12H2,1,3-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-13-,24-14-,25-22-,26-14-,27-13-,31-18-,32-18-,33-22-/t19-/m1/s1
• InChIKey: XXYHHCKBSOKWKK-DZENVNOUSA-N
• XLogP: 6.28
• TPSA: 169.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 138756707) is (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

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

The canonical SMILES for (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2[nH]c1cc1[nH]c(cc3nc(c(CC(=O)O)c4nc(c2C)[C@H](CCC(=O)O)C4)C(C(=O)O)=C3C)c(CC)c1C.

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

The InChIKey is XXYHHCKBSOKWKK-DZENVNOUSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-7-20-15(3)23-13-27-21(8-2)16(4)31(37-27)18(6)32-19(9-10-28(39)40)11-25(38-32)22(12-29(41)42)33-30(34(43)44)17(5)24(36-33)14-26(20)35-23/h8,13-14,19,35,37H,2,7,9-12H2,1,3-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-13-,24-14-,25-22-,26-14-,27-13-,31-18-,32-18-,33-22-/t19-/m1/s1.

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

(17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 596.68 g/mol, XLogP of 6.28, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 138756707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).