3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid

C34H50N4O6 — CID 139032851

About 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid (PubChem CID 139032851) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 139032851
• Molecular Formula: C34H50N4O6
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.37
• IUPAC Name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(CO)C5CCC(=O)O)C(CCC(=O)O)=C4C)C(CO)=C3C=C
• InChI: InChI=1S/C34H50N4O6/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25/h5-6,22,24-32,35-40H,1-2,7-16H2,3-4H3,(H,41,42)(H,43,44)
• InChIKey: DNVPNTYZYHALIZ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 163.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid (CID 139032851) is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(CO)C5CCC(=O)O)C(CCC(=O)O)=C4C)C(CO)=C3C=C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?

The InChIKey is DNVPNTYZYHALIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O6/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25/h5-6,22,24-32,35-40H,1-2,7-16H2,3-4H3,(H,41,42)(H,43,44).

What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid has a molecular weight of 610.80 g/mol, XLogP of 2.17, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 139032851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).