benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate

C43H46N4O9 — CID 176815567

About benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate

benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate (PubChem CID 176815567) has the molecular formula C43H46N4O9 and a molecular weight of 762.86 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
• PubChem CID: 176815567
• Molecular Formula: C43H46N4O9
• Molecular Weight: 762.86 g/mol
• Exact Mass: 762.33
• IUPAC Name: benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate
• SMILES: COCCOCCOCCO[C@@H]1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1C[C@@H](N(C)C(=O)OCc2ccccc2)[C@@H](OC)[C@]3(C)O1
• InChI: InChI=1S/C43H46N4O9/c1-43-39(51-4)31(45(2)42(49)55-25-26-12-6-5-7-13-26)24-32(56-43)46-29-16-10-8-14-27(29)33-35-36(34-28-15-9-11-17-30(28)47(43)38(34)37(33)46)41(44-40(35)48)54-23-22-53-21-20-52-19-18-50-3/h5-17,31-32,39,41H,18-25H2,1-4H3,(H,44,48)/t31-,32-,39-,41+,43+/m1/s1
• InChIKey: WBBOEBGYPWHLSF-WUOFPJLBSA-N
• XLogP: 6.60
• TPSA: 123.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.86
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate (CID 176815567) is benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate is COCCOCCOCCO[C@@H]1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1C[C@@H](N(C)C(=O)OCc2ccccc2)[C@@H](OC)[C@]3(C)O1.

What is the InChIKey of benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

The InChIKey is WBBOEBGYPWHLSF-WUOFPJLBSA-N. The full InChI is InChI=1S/C43H46N4O9/c1-43-39(51-4)31(45(2)42(49)55-25-26-12-6-5-7-13-26)24-32(56-43)46-29-16-10-8-14-27(29)33-35-36(34-28-15-9-11-17-30(28)47(43)38(34)37(33)46)41(44-40(35)48)54-23-22-53-21-20-52-19-18-50-3/h5-17,31-32,39,41H,18-25H2,1-4H3,(H,44,48)/t31-,32-,39-,41+,43+/m1/s1.

What are the key properties of benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate?

benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate has a molecular weight of 762.86 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R,4R,6R,18S)-3-methoxy-18-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylcarbamate is sourced from PubChem (CID 176815567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).