6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate

C69H119N3O18 — CID 171590295

About 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate

6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate (PubChem CID 171590295) has the molecular formula C69H119N3O18 and a molecular weight of 1278.71 g/mol. Its IUPAC name is 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate.

Molecular Properties

• Compound Name: 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate
• PubChem CID: 171590295
• Molecular Formula: C69H119N3O18
• Molecular Weight: 1278.71 g/mol
• Exact Mass: 1277.85
• IUPAC Name: 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate
• SMILES: CCCCCCCCCC(=O)OCC(CN1CC1C)OC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)OCC)CC2)CC1
• InChI: InChI=1S/C69H119N3O18/c1-4-6-7-8-9-10-17-30-67(79)89-54-60(53-72-52-55(72)3)90-69(81)71-59-43-39-57(40-44-59)51-56-37-41-58(42-38-56)70-68(80)88-50-29-16-15-28-49-87-66(78)36-23-22-35-65(77)86-48-27-14-13-26-47-85-64(76)34-21-20-33-63(75)84-46-25-12-11-24-45-83-62(74)32-19-18-31-61(73)82-5-2/h55-60H,4-54H2,1-3H3,(H,70,80)(H,71,81)
• InChIKey: QRUBCDBUEVXIRJ-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 263.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.71
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate?

The IUPAC name of 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate (CID 171590295) is 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate.

What is the SMILES notation for 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate?

The canonical SMILES for 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate is CCCCCCCCCC(=O)OCC(CN1CC1C)OC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)CCCCC(=O)OCC)CC2)CC1.

What is the InChIKey of 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate?

The InChIKey is QRUBCDBUEVXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H119N3O18/c1-4-6-7-8-9-10-17-30-67(79)89-54-60(53-72-52-55(72)3)90-69(81)71-59-43-39-57(40-44-59)51-56-37-41-58(42-38-56)70-68(80)88-50-29-16-15-28-49-87-66(78)36-23-22-35-65(77)86-48-27-14-13-26-47-85-64(76)34-21-20-33-63(75)84-46-25-12-11-24-45-83-62(74)32-19-18-31-61(73)82-5-2/h55-60H,4-54H2,1-3H3,(H,70,80)(H,71,81).

What are the key properties of 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate?

6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate has a molecular weight of 1278.71 g/mol, XLogP of 13.34, 54 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate is sourced from PubChem (CID 171590295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).