benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate

C36H52FN5O9 — CID 159092620

About benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate

benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate (PubChem CID 159092620) has the molecular formula C36H52FN5O9 and a molecular weight of 717.84 g/mol. Its IUPAC name is benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate
• PubChem CID: 159092620
• Molecular Formula: C36H52FN5O9
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.37
• IUPAC Name: benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate
• SMILES: CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(C)C[C@@H](NC(=O)OCc5ccccc5)C(N=[N+]=[N-])[C@H]4F)OC3C3OC(=O)N(C)C23)C(C)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C36H52FN5O9/c1-8-24-20(5)19(4)21(6)33(46-24)51-34-28-31(50-36(44)42(28)7)30-25(47-34)15-18(3)32(49-30)48-29-17(2)14-23(27(26(29)37)40-41-38)39-35(43)45-16-22-12-10-9-11-13-22/h9-13,17-21,23-34H,8,14-16H2,1-7H3,(H,39,43)/t17?,18?,19-,20-,21?,23+,24?,25-,26+,27?,28?,29+,30?,31?,32-,33+,34?/m0/s1
• InChIKey: TVAZTQNKXUCARX-WLYOAFIWSA-N
• XLogP: 6.08
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate (CID 159092620) is benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate is CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(C)C[C@@H](NC(=O)OCc5ccccc5)C(N=[N+]=[N-])[C@H]4F)OC3C3OC(=O)N(C)C23)C(C)[C@@H](C)[C@@H]1C.

What is the InChIKey of benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate?

The InChIKey is TVAZTQNKXUCARX-WLYOAFIWSA-N. The full InChI is InChI=1S/C36H52FN5O9/c1-8-24-20(5)19(4)21(6)33(46-24)51-34-28-31(50-36(44)42(28)7)30-25(47-34)15-18(3)32(49-30)48-29-17(2)14-23(27(26(29)37)40-41-38)39-35(43)45-16-22-12-10-9-11-13-22/h9-13,17-21,23-34H,8,14-16H2,1-7H3,(H,39,43)/t17?,18?,19-,20-,21?,23+,24?,25-,26+,27?,28?,29+,30?,31?,32-,33+,34?/m0/s1.

What are the key properties of benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate?

benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate has a molecular weight of 717.84 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,3R,4R)-2-azido-4-[[(9S,12R)-7-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-3-fluoro-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 159092620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).