14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one

C103H124N8O4S4 — CID 171050909

About 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one

14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one (PubChem CID 171050909) has the molecular formula C103H124N8O4S4 and a molecular weight of 1666.44 g/mol. Its IUPAC name is 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one.

Molecular Properties

• Compound Name: 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one
• PubChem CID: 171050909
• Molecular Formula: C103H124N8O4S4
• Molecular Weight: 1666.44 g/mol
• Exact Mass: 1664.86
• IUPAC Name: 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(-c3c4nc(C)c(C)nc4c(-c4cc5c(s4)-c4sc(-c6c7nc(C)c(C)nc7c(C)c7nc8c(nc67)C(=O)c6ccccc6-8)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nc5c(nc34)C(=O)c3ccccc3-5)sc2-c2sc(CC)cc21
• InChI: InChI=1S/C103H124N8O4S4/c1-15-18-20-22-24-26-28-30-32-38-52-102(53-39-33-31-29-27-25-23-21-19-16-2)74-56-69(17-3)116-98(74)100-76(114-102)58-80(118-100)83-91-90(106-67(13)68(14)107-91)81(92-93(83)111-95-87(109-92)71-47-35-37-49-73(71)97(95)113)78-57-75-99(117-78)101-77(115-103(75,54-50-62(8)44-40-42-60(4)5)55-51-63(9)45-41-43-61(6)7)59-79(119-101)82-88-84(104-65(11)66(12)105-88)64(10)85-89(82)110-94-86(108-85)70-46-34-36-48-72(70)96(94)112/h34-37,46-49,56-63H,15-33,38-45,50-55H2,1-14H3
• InChIKey: LTAGOFYQAIOGSH-UHFFFAOYSA-N
• XLogP: 30.85
• TPSA: 155.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.44
LogP ≤ 5	30.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one?

The IUPAC name of 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one (CID 171050909) is 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one.

What is the SMILES notation for 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one?

The canonical SMILES for 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(-c3c4nc(C)c(C)nc4c(-c4cc5c(s4)-c4sc(-c6c7nc(C)c(C)nc7c(C)c7nc8c(nc67)C(=O)c6ccccc6-8)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nc5c(nc34)C(=O)c3ccccc3-5)sc2-c2sc(CC)cc21.

What is the InChIKey of 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one?

The InChIKey is LTAGOFYQAIOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H124N8O4S4/c1-15-18-20-22-24-26-28-30-32-38-52-102(53-39-33-31-29-27-25-23-21-19-16-2)74-56-69(17-3)116-98(74)100-76(114-102)58-80(118-100)83-91-90(106-67(13)68(14)107-91)81(92-93(83)111-95-87(109-92)71-47-35-37-49-73(71)97(95)113)78-57-75-99(117-78)101-77(115-103(75,54-50-62(8)44-40-42-60(4)5)55-51-63(9)45-41-43-61(6)7)59-79(119-101)82-88-84(104-65(11)66(12)105-88)64(10)85-89(82)110-94-86(108-85)70-46-34-36-48-72(70)96(94)112/h34-37,46-49,56-63H,15-33,38-45,50-55H2,1-14H3.

What are the key properties of 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one?

14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one has a molecular weight of 1666.44 g/mol, XLogP of 30.85, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one is sourced from PubChem (CID 171050909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).