2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate

C36H42N2O9S2 — CID 58537668

About 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate

2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate (PubChem CID 58537668) has the molecular formula C36H42N2O9S2 and a molecular weight of 710.87 g/mol. Its IUPAC name is 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate.

Molecular Properties

• Compound Name: 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate
• PubChem CID: 58537668
• Molecular Formula: C36H42N2O9S2
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.23
• IUPAC Name: 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate
• SMILES: CCC1(OC(=O)OCCOCCOCCCC(=O)CCCCC2CCSS2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C36H42N2O9S2/c1-2-36(47-35(42)45-18-17-44-16-15-43-14-7-10-26(39)9-4-5-11-27-13-19-48-49-27)29-21-31-32-25(20-24-8-3-6-12-30(24)37-32)22-38(31)33(40)28(29)23-46-34(36)41/h3,6,8,12,20-21,27H,2,4-5,7,9-11,13-19,22-23H2,1H3
• InChIKey: YQIJKUFXNBQZIP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 132.25 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate?

The IUPAC name of 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate (CID 58537668) is 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate.

What is the SMILES notation for 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate?

The canonical SMILES for 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate is CCC1(OC(=O)OCCOCCOCCCC(=O)CCCCC2CCSS2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate?

The InChIKey is YQIJKUFXNBQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O9S2/c1-2-36(47-35(42)45-18-17-44-16-15-43-14-7-10-26(39)9-4-5-11-27-13-19-48-49-27)29-21-31-32-25(20-24-8-3-6-12-30(24)37-32)22-38(31)33(40)28(29)23-46-34(36)41/h3,6,8,12,20-21,27H,2,4-5,7,9-11,13-19,22-23H2,1H3.

What are the key properties of 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate?

2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate has a molecular weight of 710.87 g/mol, XLogP of 6.34, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-(dithiolan-3-yl)-4-oxooctoxy]ethoxy]ethyl (19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate is sourced from PubChem (CID 58537668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).