(17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

C33H38N4O4 — CID 123848763

About (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

(17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (PubChem CID 123848763) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• PubChem CID: 123848763
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C(C)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCOC=O)[C@@H]1C
• InChI: InChI=1S/C33H38N4O4/c1-8-21-16(3)24-12-26-18(5)23(10-11-41-15-38)31(36-26)20(7)32-30(33(39)40)19(6)27(37-32)14-29-22(9-2)17(4)25(35-29)13-28(21)34-24/h8,12-15,18,23,34-37H,1,9-11H2,2-7H3,(H,39,40)/t18-,23-/m0/s1
• InChIKey: QYKUMZNIGWIOLM-MBSDFSHPSA-N
• XLogP: 4.66
• TPSA: 123.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (CID 123848763) is (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

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

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

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

The InChIKey is QYKUMZNIGWIOLM-MBSDFSHPSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-8-21-16(3)24-12-26-18(5)23(10-11-41-15-38)31(36-26)20(7)32-30(33(39)40)19(6)27(37-32)14-29-22(9-2)17(4)25(35-29)13-28(21)34-24/h8,12-15,18,23,34-37H,1,9-11H2,2-7H3,(H,39,40)/t18-,23-/m0/s1.

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

(17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 123848763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).