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

C63H85N5O5 — CID 6852472

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

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 6852472) has the molecular formula C63H85N5O5 and a molecular weight of 992.40 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 6852472
• Molecular Formula: C63H85N5O5
• Molecular Weight: 992.40 g/mol
• Exact Mass: 991.66
• IUPAC Name: [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-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)NCCc1ccccc1)C(CCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C3C
• InChI: InChI=1S/C63H85N5O5/c1-13-48-43(8)52-36-54-45(10)50(29-30-58(69)73-34-32-42(7)26-20-25-41(6)24-19-23-40(5)22-18-21-39(3)4)61(67-54)51(35-59(70)72-12)62-60(63(71)64-33-31-47-27-16-15-17-28-47)46(11)55(68-62)38-57-49(14-2)44(9)53(66-57)37-56(48)65-52/h13,15-17,27-28,32,36-41,45,50,65-66H,1,14,18-26,29-31,33-35H2,2-12H3,(H,64,71)/b42-32+,52-36-,53-37-,54-36-,55-38-,56-37-,57-38-,61-51-,62-51-
• InChIKey: XSWIFIXOVBSKFS-GOYBPDRHSA-N
• XLogP: 14.74
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.40
LogP ≤ 5	14.74
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 [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 6852472) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

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

The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-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)NCCc1ccccc1)C(CCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C3C.

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

The InChIKey is XSWIFIXOVBSKFS-GOYBPDRHSA-N. The full InChI is InChI=1S/C63H85N5O5/c1-13-48-43(8)52-36-54-45(10)50(29-30-58(69)73-34-32-42(7)26-20-25-41(6)24-19-23-40(5)22-18-21-39(3)4)61(67-54)51(35-59(70)72-12)62-60(63(71)64-33-31-47-27-16-15-17-28-47)46(11)55(68-62)38-57-49(14-2)44(9)53(66-57)37-56(48)65-52/h13,15-17,27-28,32,36-41,45,50,65-66H,1,14,18-26,29-31,33-35H2,2-12H3,(H,64,71)/b42-32+,52-36-,53-37-,54-36-,55-38-,56-37-,57-38-,61-51-,62-51-.

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

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 992.40 g/mol, XLogP of 14.74, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-phenylethylcarbamoyl)-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 6852472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).