benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C40H53N3O15 — CID 157164562

About benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 157164562) has the molecular formula C40H53N3O15 and a molecular weight of 815.87 g/mol. Its IUPAC name is benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
• PubChem CID: 157164562
• Molecular Formula: C40H53N3O15
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.35
• IUPAC Name: benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
• SMILES: CC1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](C)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O
• InChI: InChI=1S/C40H53N3O15/c1-20-14-27-33(34-29(43(3)40(50)57-34)36(53-27)58-37-31(47)30(46)21(2)28(17-44)54-37)56-35(20)55-32-25(42-39(49)52-19-23-12-8-5-9-13-23)15-24(16-26(32)45)41-38(48)51-18-22-10-6-4-7-11-22/h4-13,20-21,24-37,44-47H,14-19H2,1-3H3,(H,41,48)(H,42,49)/t20?,21-,24-,25?,26-,27+,28?,29?,30+,31?,32-,33?,34?,35+,36?,37-/m1/s1
• InChIKey: JJPWLOYUTNRHMP-DGIZQQBGSA-N
• XLogP: 1.50
• TPSA: 233.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 157164562) is benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is CC1C[C@@H]2OC(O[C@H]3OC(CO)[C@@H](C)[C@H](O)C3O)C3C(OC(=O)N3C)C2O[C@@H]1O[C@@H]1C(NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O.

What is the InChIKey of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?

The InChIKey is JJPWLOYUTNRHMP-DGIZQQBGSA-N. The full InChI is InChI=1S/C40H53N3O15/c1-20-14-27-33(34-29(43(3)40(50)57-34)36(53-27)58-37-31(47)30(46)21(2)28(17-44)54-37)56-35(20)55-32-25(42-39(49)52-19-23-12-8-5-9-13-23)15-24(16-26(32)45)41-38(48)51-18-22-10-6-4-7-11-22/h4-13,20-21,24-37,44-47H,14-19H2,1-3H3,(H,41,48)(H,42,49)/t20?,21-,24-,25?,26-,27+,28?,29?,30+,31?,32-,33?,34?,35+,36?,37-/m1/s1.

What are the key properties of benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?

benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 815.87 g/mol, XLogP of 1.50, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,3R,4R)-4-[[(9S,12S)-7-[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-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-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 157164562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).