benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

C41H50N4O14 — CID 70908316

About benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 70908316) has the molecular formula C41H50N4O14 and a molecular weight of 822.86 g/mol. Its IUPAC name is benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• PubChem CID: 70908316
• Molecular Formula: C41H50N4O14
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.33
• IUPAC Name: benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• SMILES: N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)C=C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C41H50N4O14/c42-28-18-30(45-41(52)55-23-26-14-8-3-9-15-26)35(36(32(28)47)59-38-34(49)33(48)31(20-46)57-38)58-37-29(44-40(51)54-22-25-12-6-2-7-13-25)17-16-27(56-37)19-43-39(50)53-21-24-10-4-1-5-11-24/h1-17,27-38,46-49H,18-23,42H2,(H,43,50)(H,44,51)(H,45,52)/t27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-/m0/s1
• InChIKey: ZMMBRVFRQGLLOL-NEIWFGMESA-N
• XLogP: 1.09
• TPSA: 258.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 70908316) is benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)C=C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The InChIKey is ZMMBRVFRQGLLOL-NEIWFGMESA-N. The full InChI is InChI=1S/C41H50N4O14/c42-28-18-30(45-41(52)55-23-26-14-8-3-9-15-26)35(36(32(28)47)59-38-34(49)33(48)31(20-46)57-38)58-37-29(44-40(51)54-22-25-12-6-2-7-13-25)17-16-27(56-37)19-43-39(50)53-21-24-10-4-1-5-11-24/h1-17,27-38,46-49H,18-23,42H2,(H,43,50)(H,44,51)(H,45,52)/t27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-/m0/s1.

What are the key properties of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate has a molecular weight of 822.86 g/mol, XLogP of 1.09, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 70908316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).