2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid

C42H46N4O12 — CID 101074035

About 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid

2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid (PubChem CID 101074035) has the molecular formula C42H46N4O12 and a molecular weight of 798.85 g/mol. Its IUPAC name is 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
• PubChem CID: 101074035
• Molecular Formula: C42H46N4O12
• Molecular Weight: 798.85 g/mol
• Exact Mass: 798.31
• IUPAC Name: 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)OC)c(CC(=O)O)c4CCC(=O)OC)c(CCC(=O)OC)c3CC(=O)O
• InChI: InChI=1S/C42H46N4O12/c1-21-23(7-11-39(51)55-3)31-17-29-22(2)24(8-12-40(52)56-4)32(44-29)19-36-28(16-38(49)50)26(10-14-42(54)58-6)34(46-36)20-33-25(9-13-41(53)57-5)27(15-37(47)48)35(45-33)18-30(21)43-31/h17-20,45-46H,7-16H2,1-6H3,(H,47,48)(H,49,50)/b29-17-,30-18-,31-17-,32-19-,33-20-,34-20-,35-18-,36-19-
• InChIKey: PVVCXTIPQXRHOU-FQZRJDFASA-N
• XLogP: 5.55
• TPSA: 237.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid?

The IUPAC name of 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid (CID 101074035) is 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid.

What is the SMILES notation for 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid?

The canonical SMILES for 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)OC)c(CC(=O)O)c4CCC(=O)OC)c(CCC(=O)OC)c3CC(=O)O.

What is the InChIKey of 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid?

The InChIKey is PVVCXTIPQXRHOU-FQZRJDFASA-N. The full InChI is InChI=1S/C42H46N4O12/c1-21-23(7-11-39(51)55-3)31-17-29-22(2)24(8-12-40(52)56-4)32(44-29)19-36-28(16-38(49)50)26(10-14-42(54)58-6)34(46-36)20-33-25(9-13-41(53)57-5)27(15-37(47)48)35(45-33)18-30(21)43-31/h17-20,45-46H,7-16H2,1-6H3,(H,47,48)(H,49,50)/b29-17-,30-18-,31-17-,32-19-,33-20-,34-20-,35-18-,36-19-.

What are the key properties of 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid?

2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid has a molecular weight of 798.85 g/mol, XLogP of 5.55, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid is sourced from PubChem (CID 101074035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).