methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate

C51H74N4O4 — CID 11657888

About methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate

methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate (PubChem CID 11657888) has the molecular formula C51H74N4O4 and a molecular weight of 807.18 g/mol. Its IUPAC name is methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate.

Molecular Properties

• Compound Name: methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
• PubChem CID: 11657888
• Molecular Formula: C51H74N4O4
• Molecular Weight: 807.18 g/mol
• Exact Mass: 806.57
• IUPAC Name: methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
• SMILES: COC(=O)CCCCCCCCCCc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(CCCCCCCCCCC(=O)OC)c5C)C(C)(C)C4)C(C)=C3C
• InChI: InChI=1S/C51H74N4O4/c1-34-35(2)50-38(5)46-33-51(6,7)47(54-46)32-43-37(4)40(27-23-19-15-11-13-17-21-25-29-49(57)59-9)45(53-43)31-44-39(36(3)42(52-44)30-41(34)55-50)26-22-18-14-10-12-16-20-24-28-48(56)58-8/h30-32,52-53H,10-29,33H2,1-9H3/b41-30-,42-30-,43-32-,44-31-,45-31-,46-38-,47-32-,50-38-
• InChIKey: SGZIBMUFECWPLM-AFBHEILDSA-N
• XLogP: 13.16
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.18
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate?

The IUPAC name of methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate (CID 11657888) is methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate.

What is the SMILES notation for methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate?

The canonical SMILES for methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate is COC(=O)CCCCCCCCCCc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(CCCCCCCCCCC(=O)OC)c5C)C(C)(C)C4)C(C)=C3C.

What is the InChIKey of methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate?

The InChIKey is SGZIBMUFECWPLM-AFBHEILDSA-N. The full InChI is InChI=1S/C51H74N4O4/c1-34-35(2)50-38(5)46-33-51(6,7)47(54-46)32-43-37(4)40(27-23-19-15-11-13-17-21-25-29-49(57)59-9)45(53-43)31-44-39(36(3)42(52-44)30-41(34)55-50)26-22-18-14-10-12-16-20-24-28-48(56)58-8/h30-32,52-53H,10-29,33H2,1-9H3/b41-30-,42-30-,43-32-,44-31-,45-31-,46-38-,47-32-,50-38-.

What are the key properties of methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate?

methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate has a molecular weight of 807.18 g/mol, XLogP of 13.16, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate is sourced from PubChem (CID 11657888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).