(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid

C33H36N4O6 — CID 91452767

About (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid

(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid (PubChem CID 91452767) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid.

Molecular Properties

• Compound Name: (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid
• PubChem CID: 91452767
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C(C(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)O)[C@@H]1C
• InChI: InChI=1S/C33H36N4O6/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29(33(42)43)31-28(32(40)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,34-37H,1,8-10H2,2-6H3,(H,38,39)(H,40,41)(H,42,43)/t16-,20-/m0/s1
• InChIKey: PJBREPKSOJQMTN-JXFKEZNVSA-N
• XLogP: 4.03
• TPSA: 171.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid (CID 91452767) is (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid.

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

The canonical SMILES for (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid is C=Cc1c2[nH]c(c1C)C=C1NC(=C(C(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)O)[C@@H]1C.

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

The InChIKey is PJBREPKSOJQMTN-JXFKEZNVSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29(33(42)43)31-28(32(40)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,34-37H,1,8-10H2,2-6H3,(H,38,39)(H,40,41)(H,42,43)/t16-,20-/m0/s1.

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

(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid has a molecular weight of 584.67 g/mol, XLogP of 4.03, 7 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2,20-dicarboxylic acid is sourced from PubChem (CID 91452767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).