benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate

C37H56N2O10 — CID 160725738

About benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate

benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate (PubChem CID 160725738) has the molecular formula C37H56N2O10 and a molecular weight of 688.86 g/mol. Its IUPAC name is benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate
• PubChem CID: 160725738
• Molecular Formula: C37H56N2O10
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.39
• IUPAC Name: benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate
• SMILES: CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(C)C[C@@H](NC(=O)OCc5ccccc5)C(C)[C@H]4O)OC3C3OC(=O)N(C)C23)C(C)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C37H56N2O10/c1-9-26-21(5)20(4)22(6)34(44-26)49-35-28-32(48-37(42)39(28)8)31-27(45-35)16-19(3)33(47-31)46-30-18(2)15-25(23(7)29(30)40)38-36(41)43-17-24-13-11-10-12-14-24/h10-14,18-23,25-35,40H,9,15-17H2,1-8H3,(H,38,41)/t18?,19?,20-,21-,22?,23?,25+,26?,27-,28?,29+,30+,31?,32?,33-,34+,35?/m0/s1
• InChIKey: GMFGLZGJRZXLLN-JENWEXOISA-N
• XLogP: 5.06
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate (CID 160725738) is benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate is CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(C)C[C@@H](NC(=O)OCc5ccccc5)C(C)[C@H]4O)OC3C3OC(=O)N(C)C23)C(C)[C@@H](C)[C@@H]1C.

What is the InChIKey of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate?

The InChIKey is GMFGLZGJRZXLLN-JENWEXOISA-N. The full InChI is InChI=1S/C37H56N2O10/c1-9-26-21(5)20(4)22(6)34(44-26)49-35-28-32(48-37(42)39(28)8)31-27(45-35)16-19(3)33(47-31)46-30-18(2)15-25(23(7)29(30)40)38-36(41)43-17-24-13-11-10-12-14-24/h10-14,18-23,25-35,40H,9,15-17H2,1-8H3,(H,38,41)/t18?,19?,20-,21-,22?,23?,25+,26?,27-,28?,29+,30+,31?,32?,33-,34+,35?/m0/s1.

What are the key properties of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate?

benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate has a molecular weight of 688.86 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-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-hydroxy-2,5-dimethylcyclohexyl]carbamate is sourced from PubChem (CID 160725738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).