3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C61H87N5O5 — CID 6851887

About 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 6851887) has the molecular formula C61H87N5O5 and a molecular weight of 970.40 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 6851887
• Molecular Formula: C61H87N5O5
• Molecular Weight: 970.40 g/mol
• Exact Mass: 969.67
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NC1CCCCC1)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C
• InChI: InChI=1S/C61H87N5O5/c1-13-46-41(8)50-34-52-43(10)48(29-30-56(67)71-32-31-40(7)26-20-25-39(6)24-19-23-38(5)22-18-21-37(3)4)59(65-52)49(33-57(68)70-12)60-58(61(69)62-45-27-16-15-17-28-45)44(11)53(66-60)36-55-47(14-2)42(9)51(64-55)35-54(46)63-50/h13,31,34-39,43,45,48,63-64H,1,14-30,32-33H2,2-12H3,(H,62,69)/b40-31?,50-34-,51-35-,52-34-,53-36-,54-35-,55-36-,59-49-,60-49-
• InChIKey: AMTAYEFVHYCGIO-QYAPDGRPSA-N
• XLogP: 14.83
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.40
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 6851887) is 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NC1CCCCC1)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C.

What is the InChIKey of 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is AMTAYEFVHYCGIO-QYAPDGRPSA-N. The full InChI is InChI=1S/C61H87N5O5/c1-13-46-41(8)50-34-52-43(10)48(29-30-56(67)71-32-31-40(7)26-20-25-39(6)24-19-23-38(5)22-18-21-37(3)4)59(65-52)49(33-57(68)70-12)60-58(61(69)62-45-27-16-15-17-28-45)44(11)53(66-60)36-55-47(14-2)42(9)51(64-55)35-54(46)63-50/h13,31,34-39,43,45,48,63-64H,1,14-30,32-33H2,2-12H3,(H,62,69)/b40-31?,50-34-,51-35-,52-34-,53-36-,54-35-,55-36-,59-49-,60-49-.

What are the key properties of 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 970.40 g/mol, XLogP of 14.83, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(cyclohexylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 6851887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).