[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate

C58H82N4O5 — CID 123337269

About [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate

[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate (PubChem CID 123337269) has the molecular formula C58H82N4O5 and a molecular weight of 915.32 g/mol. Its IUPAC name is [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate.

Molecular Properties

• Compound Name: [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate
• PubChem CID: 123337269
• Molecular Formula: C58H82N4O5
• Molecular Weight: 915.32 g/mol
• Exact Mass: 914.63
• IUPAC Name: [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)CC3CC(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1C
• InChI: InChI=1S/C58H82N4O5/c1-13-43-38(8)46-31-48-40(10)45(25-18-26-53(64)67-28-27-37(7)24-17-23-36(6)22-16-21-35(5)20-15-19-34(3)4)57(61-48)56-42(30-54(65)66-12)29-52(63)55-41(11)49(62-58(55)56)33-51-44(14-2)39(9)47(60-51)32-50(43)59-46/h13,27,31-36,40,42,45,59-62H,1,14-26,28-30H2,2-12H3/t35-,36-,40?,42?,45+/m1/s1
• InChIKey: PGINUAFGWMPSRN-CVEHHABFSA-N
• XLogP: 12.24
• TPSA: 129.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.32
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate?

The IUPAC name of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate (CID 123337269) is [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate.

What is the SMILES notation for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate?

The canonical SMILES for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate is C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)CC3CC(=O)OC)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1C.

What is the InChIKey of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate?

The InChIKey is PGINUAFGWMPSRN-CVEHHABFSA-N. The full InChI is InChI=1S/C58H82N4O5/c1-13-43-38(8)46-31-48-40(10)45(25-18-26-53(64)67-28-27-37(7)24-17-23-36(6)22-16-21-35(5)20-15-19-34(3)4)57(61-48)56-42(30-54(65)66-12)29-52(63)55-41(11)49(62-58(55)56)33-51-44(14-2)39(9)47(60-51)32-50(43)59-46/h13,27,31-36,40,42,45,59-62H,1,14-26,28-30H2,2-12H3/t35-,36-,40?,42?,45+/m1/s1.

What are the key properties of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate?

[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate has a molecular weight of 915.32 g/mol, XLogP of 12.24, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 4-[(23S)-17-ethenyl-12-ethyl-3-(2-methoxy-2-oxoethyl)-13,18,22,27-tetramethyl-5-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]butanoate is sourced from PubChem (CID 123337269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).