[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate

C53H66N4O6 — CID 163180329

About [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate

[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate (PubChem CID 163180329) has the molecular formula C53H66N4O6 and a molecular weight of 855.13 g/mol. Its IUPAC name is [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate.

Molecular Properties

• Compound Name: [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate
• PubChem CID: 163180329
• Molecular Formula: C53H66N4O6
• Molecular Weight: 855.13 g/mol
• Exact Mass: 854.50
• IUPAC Name: [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4/C(=O)OC(=O)C5=C(C)/C(=C/C6=N/C(=C\C1=N2)C(C=O)=C6CC)N=C54)[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C53H66N4O6/c1-11-37-34(8)41-26-42-35(9)39(22-23-47(59)62-25-24-33(7)21-15-20-32(6)19-14-18-31(5)17-13-16-30(3)4)50(56-42)49-51-48(52(60)63-53(49)61)36(10)43(57-51)27-45-38(12-2)40(29-58)46(55-45)28-44(37)54-41/h11,24,26-32,35,39H,1,12-23,25H2,2-10H3/b33-24?,41-26-,42-26-,43-27-,44-28-,45-27-,46-28-,50-49+/t31-,32-,35+,39+/m1/s1
• InChIKey: YWCUTLCAOFDLEK-YMWBJRMWSA-N
• XLogP: 11.49
• TPSA: 136.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.13
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate?

The IUPAC name of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate (CID 163180329) is [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate.

What is the SMILES notation for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate?

The canonical SMILES for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate is C=CC1=C(C)/C2=C/C3=N/C(=C4/C(=O)OC(=O)C5=C(C)/C(=C/C6=N/C(=C\C1=N2)C(C=O)=C6CC)N=C54)[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.

What is the InChIKey of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate?

The InChIKey is YWCUTLCAOFDLEK-YMWBJRMWSA-N. The full InChI is InChI=1S/C53H66N4O6/c1-11-37-34(8)41-26-42-35(9)39(22-23-47(59)62-25-24-33(7)21-15-20-32(6)19-14-18-31(5)17-13-16-30(3)4)50(56-42)49-51-48(52(60)63-53(49)61)36(10)43(57-51)27-45-38(12-2)40(29-58)46(55-45)28-44(37)54-41/h11,24,26-32,35,39H,1,12-23,25H2,2-10H3/b33-24?,41-26-,42-26-,43-27-,44-28-,45-27-,46-28-,50-49+/t31-,32-,35+,39+/m1/s1.

What are the key properties of [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate?

[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate has a molecular weight of 855.13 g/mol, XLogP of 11.49, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(22S,23S)-17-ethenyl-12-ethyl-13-formyl-18,22,27-trimethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6(27),7,9,11(26),12,14,16(25),17,19,21(24)-undecaen-23-yl]propanoate is sourced from PubChem (CID 163180329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).