1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate

C38H44N2O11S2 — CID 46208769

About 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate

1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate (PubChem CID 46208769) has the molecular formula C38H44N2O11S2 and a molecular weight of 768.91 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate
• PubChem CID: 46208769
• Molecular Formula: C38H44N2O11S2
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.24
• IUPAC Name: 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate
• SMILES: CCC1(OC(=O)CCC(=O)OCCOCCOCCOC(=O)CCCCC2CCSS2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C38H44N2O11S2/c1-2-38(29-22-31-35-26(21-25-7-3-5-9-30(25)39-35)23-40(31)36(44)28(29)24-50-37(38)45)51-34(43)12-11-33(42)49-19-17-47-15-14-46-16-18-48-32(41)10-6-4-8-27-13-20-52-53-27/h3,5,7,9,21-22,27H,2,4,6,8,10-20,23-24H2,1H3
• InChIKey: MBBQOKGXEHZVDJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 158.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate?

The IUPAC name of 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate (CID 46208769) is 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate is CCC1(OC(=O)CCC(=O)OCCOCCOCCOC(=O)CCCCC2CCSS2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate?

The InChIKey is MBBQOKGXEHZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O11S2/c1-2-38(29-22-31-35-26(21-25-7-3-5-9-30(25)39-35)23-40(31)36(44)28(29)24-50-37(38)45)51-34(43)12-11-33(42)49-19-17-47-15-14-46-16-18-48-32(41)10-6-4-8-27-13-20-52-53-27/h3,5,7,9,21-22,27H,2,4,6,8,10-20,23-24H2,1H3.

What are the key properties of 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate?

1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate has a molecular weight of 768.91 g/mol, XLogP of 5.24, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethyl] 4-O-(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) butanedioate is sourced from PubChem (CID 46208769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).