(17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

C33H34N4O6 — CID 173489650

About (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid

(17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 173489650) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
• PubChem CID: 173489650
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid
• SMILES: C=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CC(=O)O)[C@@H]3C
• InChI: InChI=1S/C33H34N4O6/c1-7-18-14(3)22-11-24-16(5)20(9-28(38)39)31(36-24)21(10-29(40)41)32-30(33(42)43)17(6)25(37-32)13-27-19(8-2)15(4)23(35-27)12-26(18)34-22/h7,11-13,16,20,35,37H,1,8-10H2,2-6H3,(H,38,39)(H,40,41)(H,42,43)/b22-11-,23-12-,24-11-,25-13-,26-12-,27-13-,31-21-,32-21-/t16-,20?/m0/s1
• InChIKey: OTIUCNAAYDJUEL-POUHTBSCSA-N
• XLogP: 6.30
• TPSA: 169.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid (CID 173489650) is (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid.

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

The canonical SMILES for (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is C=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CC(=O)O)[C@@H]3C.

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

The InChIKey is OTIUCNAAYDJUEL-POUHTBSCSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-7-18-14(3)22-11-24-16(5)20(9-28(38)39)31(36-24)21(10-29(40)41)32-30(33(42)43)17(6)25(37-32)13-27-19(8-2)15(4)23(35-27)12-26(18)34-22/h7,11-13,16,20,35,37H,1,8-10H2,2-6H3,(H,38,39)(H,40,41)(H,42,43)/b22-11-,23-12-,24-11-,25-13-,26-12-,27-13-,31-21-,32-21-/t16-,20?/m0/s1.

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

(17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 582.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-18,20-bis(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 173489650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).