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

C70H77N5O20 — CID 89090758

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

benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 89090758) has the molecular formula C70H77N5O20 and a molecular weight of 1308.40 g/mol. Its IUPAC name is benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• PubChem CID: 89090758
• Molecular Formula: C70H77N5O20
• Molecular Weight: 1308.40 g/mol
• Exact Mass: 1307.52
• IUPAC Name: benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• SMILES: O=C(NC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](COCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1)OCc1ccccc1
• InChI: InChI=1S/C70H77N5O20/c76-37-57-61(94-63-53(72-67(80)86-40-47-23-11-3-12-24-47)33-31-51(90-63)36-71-66(79)85-39-46-21-9-2-10-22-46)59(78)65(92-57)95-62-58(77)55(74-69(82)88-42-49-27-15-5-16-28-49)35-56(75-70(83)89-43-50-29-17-6-18-30-50)60(62)93-64-54(73-68(81)87-41-48-25-13-4-14-26-48)34-32-52(91-64)44-84-38-45-19-7-1-8-20-45/h1-34,51-65,76-78H,35-44H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)/t51-,52+,53-,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65+/m1/s1
• InChIKey: KTDPRZCQKAMPLS-CUWRGBSQSA-N
• XLogP: 6.87
• TPSA: 316.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.40
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 89090758) is benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is O=C(NC[C@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](COCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2CO)O1)OCc1ccccc1.

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

The InChIKey is KTDPRZCQKAMPLS-CUWRGBSQSA-N. The full InChI is InChI=1S/C70H77N5O20/c76-37-57-61(94-63-53(72-67(80)86-40-47-23-11-3-12-24-47)33-31-51(90-63)36-71-66(79)85-39-46-21-9-2-10-22-46)59(78)65(92-57)95-62-58(77)55(74-69(82)88-42-49-27-15-5-16-28-49)35-56(75-70(83)89-43-50-29-17-6-18-30-50)60(62)93-64-54(73-68(81)87-41-48-25-13-4-14-26-48)34-32-52(91-64)44-84-38-45-19-7-1-8-20-45/h1-34,51-65,76-78H,35-44H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)/t51-,52+,53-,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65+/m1/s1.

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

benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate has a molecular weight of 1308.40 g/mol, XLogP of 6.87, 27 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 89090758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).