3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate

C53H70N4O5 — CID 162941350

About 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate

3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate (PubChem CID 162941350) has the molecular formula C53H70N4O5 and a molecular weight of 843.17 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate.

Molecular Properties

• Compound Name: 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate
• PubChem CID: 162941350
• Molecular Formula: C53H70N4O5
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.53
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate
• SMILES: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)OC4=O)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C
• InChI: InChI=1S/C53H70N4O5/c1-12-38-34(8)41-27-43-36(10)40(23-24-47(58)61-26-25-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)50(56-43)49-51-48(52(59)62-53(49)60)37(11)44(57-51)29-46-39(13-2)35(9)42(55-46)28-45(38)54-41/h12,25,27-32,36,40,56-57H,1,13-24,26H2,2-11H3/b33-25?,43-27-,45-28-,46-29-,50-49+
• InChIKey: PRZIBWPFVNBJRQ-GUIRCYLESA-N
• XLogP: 13.71
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate?

The IUPAC name of 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate (CID 162941350) is 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate.

What is the SMILES notation for 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate?

The canonical SMILES for 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate is C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)OC4=O)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-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate?

The InChIKey is PRZIBWPFVNBJRQ-GUIRCYLESA-N. The full InChI is InChI=1S/C53H70N4O5/c1-12-38-34(8)41-27-43-36(10)40(23-24-47(58)61-26-25-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)50(56-43)49-51-48(52(59)62-53(49)60)37(11)44(57-51)29-46-39(13-2)35(9)42(55-46)28-45(38)54-41/h12,25,27-32,36,40,56-57H,1,13-24,26H2,2-11H3/b33-25?,43-27-,45-28-,46-29-,50-49+.

What are the key properties of 3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate?

3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate has a molecular weight of 843.17 g/mol, XLogP of 13.71, 19 rotatable bonds, 2 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-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl)propanoate is sourced from PubChem (CID 162941350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).