3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C35H36N4O4 — CID 176529100

About 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 176529100) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 176529100
• Molecular Formula: C35H36N4O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CC[C@]1(O)CO1)C(CCC(=O)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C35H36N4O4/c1-7-22-18(3)26-13-27-20(5)24(9-10-34(40)41)32(38-27)16-33-25(11-12-35(42)17-43-35)21(6)29(39-33)15-31-23(8-2)19(4)28(37-31)14-30(22)36-26/h7-8,13-16,36-37,42H,1-2,9-12,17H2,3-6H3,(H,40,41)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-/t35-/m1/s1
• InChIKey: QPKMVWWAJJWLMS-XSKONDTQSA-N
• XLogP: 7.44
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 176529100) is 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CC[C@]1(O)CO1)C(CCC(=O)O)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is QPKMVWWAJJWLMS-XSKONDTQSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-7-22-18(3)26-13-27-20(5)24(9-10-34(40)41)32(38-27)16-33-25(11-12-35(42)17-43-35)21(6)29(39-33)15-31-23(8-2)19(4)28(37-31)14-30(22)36-26/h7-8,13-16,36-37,42H,1-2,9-12,17H2,3-6H3,(H,40,41)/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-/t35-/m1/s1.

What are the key properties of 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 576.70 g/mol, XLogP of 7.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-bis(ethenyl)-18-[2-[(2R)-2-hydroxyoxiran-2-yl]ethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 176529100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).