[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate

C47H60N16O14 — CID 167614723

About [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate

[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate (PubChem CID 167614723) has the molecular formula C47H60N16O14 and a molecular weight of 1073.09 g/mol. Its IUPAC name is [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
• PubChem CID: 167614723
• Molecular Formula: C47H60N16O14
• Molecular Weight: 1073.09 g/mol
• Exact Mass: 1072.45
• IUPAC Name: [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
• SMILES: CCC1OC(OC2C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C2OC2OC(C(C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])C(OC(C)=O)C1OC1OC(CN=[N+]=[N-])C(OC(C)=O)C(C)C1N=[N+]=[N-]
• InChI: InChI=1S/C47H60N16O14/c1-7-34-41(76-45-37(57-62-52)24(2)38(69-26(4)64)36(74-45)21-53-58-48)43(71-28(6)66)46(72-34)77-42-39(70-27(5)65)32(55-60-50)20-33(56-61-51)40(42)75-44-31(54-59-49)18-19-35(73-44)25(3)63(22-29-14-10-8-11-15-29)47(67)68-23-30-16-12-9-13-17-30/h8-17,24-25,31-46H,7,18-23H2,1-6H3
• InChIKey: PDBMRGIZDSBYPW-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 407.62 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.09
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate?

The IUPAC name of [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate (CID 167614723) is [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate.

What is the SMILES notation for [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate?

The canonical SMILES for [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate is CCC1OC(OC2C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])C2OC2OC(C(C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])C(OC(C)=O)C1OC1OC(CN=[N+]=[N-])C(OC(C)=O)C(C)C1N=[N+]=[N-].

What is the InChIKey of [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate?

The InChIKey is PDBMRGIZDSBYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N16O14/c1-7-34-41(76-45-37(57-62-52)24(2)38(69-26(4)64)36(74-45)21-53-58-48)43(71-28(6)66)46(72-34)77-42-39(70-27(5)65)32(55-60-50)20-33(56-61-51)40(42)75-44-31(54-59-49)18-19-35(73-44)25(3)63(22-29-14-10-8-11-15-29)47(67)68-23-30-16-12-9-13-17-30/h8-17,24-25,31-46H,7,18-23H2,1-6H3.

What are the key properties of [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate?

[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate has a molecular weight of 1073.09 g/mol, XLogP of 8.60, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 167614723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).