[(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate

C49H61N3O13 — CID 159487320

About [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate

[(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate (PubChem CID 159487320) has the molecular formula C49H61N3O13 and a molecular weight of 900.03 g/mol. Its IUPAC name is [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate
• PubChem CID: 159487320
• Molecular Formula: C49H61N3O13
• Molecular Weight: 900.03 g/mol
• Exact Mass: 899.42
• IUPAC Name: [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate
• SMILES: CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@H]4C[C@H](OC(=O)c5ccccc5)[C@H](NC(=O)OCc5ccccc5)CC4NC(=O)OCc4ccccc4)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C
• InChI: InChI=1S/C49H61N3O13/c1-6-36-28(2)22-29(3)45(60-36)65-46-40-42(64-49(56)52(40)5)41-39(62-46)23-30(4)44(63-41)61-38-25-37(59-43(53)33-20-14-9-15-21-33)34(50-47(54)57-26-31-16-10-7-11-17-31)24-35(38)51-48(55)58-27-32-18-12-8-13-19-32/h7-21,28-30,34-42,44-46H,6,22-27H2,1-5H3,(H,50,54)(H,51,55)/t28-,29?,30?,34+,35?,36?,37-,38-,39-,40?,41?,42?,44-,45+,46?/m0/s1
• InChIKey: VYCZKGLOTXYVPS-IWRPPIPZSA-N
• XLogP: 7.09
• TPSA: 178.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.03
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate?

The IUPAC name of [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate (CID 159487320) is [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate.

What is the SMILES notation for [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate?

The canonical SMILES for [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate is CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@H]4C[C@H](OC(=O)c5ccccc5)[C@H](NC(=O)OCc5ccccc5)CC4NC(=O)OCc4ccccc4)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C.

What is the InChIKey of [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate?

The InChIKey is VYCZKGLOTXYVPS-IWRPPIPZSA-N. The full InChI is InChI=1S/C49H61N3O13/c1-6-36-28(2)22-29(3)45(60-36)65-46-40-42(64-49(56)52(40)5)41-39(62-46)23-30(4)44(63-41)61-38-25-37(59-43(53)33-20-14-9-15-21-33)34(50-47(54)57-26-31-16-10-7-11-17-31)24-35(38)51-48(55)58-27-32-18-12-8-13-19-32/h7-21,28-30,34-42,44-46H,6,22-27H2,1-5H3,(H,50,54)(H,51,55)/t28-,29?,30?,34+,35?,36?,37-,38-,39-,40?,41?,42?,44-,45+,46?/m0/s1.

What are the key properties of [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate?

[(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate has a molecular weight of 900.03 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-[[(9S,12S)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate is sourced from PubChem (CID 159487320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).