2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C41H60O15S2 — CID 123532829

About 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 123532829) has the molecular formula C41H60O15S2 and a molecular weight of 857.05 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• PubChem CID: 123532829
• Molecular Formula: C41H60O15S2
• Molecular Weight: 857.05 g/mol
• Exact Mass: 856.34
• IUPAC Name: 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• SMILES: CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C41H60O15S2/c1-26(2)39-33(55-39)34-41(56-34)38(3)10-8-28-29(25-52-35(28)43)30(38)24-31-40(41,54-31)36(39)53-37(44)51-22-20-49-18-16-47-14-12-45-11-13-46-15-17-48-19-21-50-32(42)7-5-4-6-27-9-23-57-58-27/h26-27,30-31,33-34,36H,4-25H2,1-3H3
• InChIKey: GKSGXNDSQCXEOA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 171.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.05
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 123532829) is 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCC1CCSS1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The InChIKey is GKSGXNDSQCXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O15S2/c1-26(2)39-33(55-39)34-41(56-34)38(3)10-8-28-29(25-52-35(28)43)30(38)24-31-40(41,54-31)36(39)53-37(44)51-22-20-49-18-16-47-14-12-45-11-13-46-15-17-48-19-21-50-32(42)7-5-4-6-27-9-23-57-58-27/h26-27,30-31,33-34,36H,4-25H2,1-3H3.

What are the key properties of 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 857.05 g/mol, XLogP of 4.60, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 123532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).