benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

C60H70N4O19S — CID 58503241

About benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 58503241) has the molecular formula C60H70N4O19S and a molecular weight of 1183.30 g/mol. Its IUPAC name is benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• PubChem CID: 58503241
• Molecular Formula: C60H70N4O19S
• Molecular Weight: 1183.30 g/mol
• Exact Mass: 1182.44
• IUPAC Name: benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
• SMILES: CC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)C=C[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](CS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)C[C@@H]2C)O1
• InChI: InChI=1S/C60H70N4O19S/c1-3-41-23-25-45(62-59(71)76-33-38-17-9-5-10-18-38)55(78-41)81-50-36(2)29-40(35-84(73,74)28-27-64-53(68)43-21-13-14-22-44(43)54(64)69)48(66)52(50)83-57-49(67)51(47(31-65)80-57)82-56-46(63-60(72)77-34-39-19-11-6-12-20-39)26-24-42(79-56)30-61-58(70)75-32-37-15-7-4-8-16-37/h4-26,36,40-42,45-52,55-57,65-67H,3,27-35H2,1-2H3,(H,61,70)(H,62,71)(H,63,72)/t36-,40-,41+,42+,45+,46+,47+,48-,49+,50+,51+,52+,55+,56+,57-/m0/s1
• InChIKey: AZCPMXZLRCLDCS-ZFVLOBINSA-N
• XLogP: 4.44
• TPSA: 302.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.30
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 58503241) is benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is CC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)C=C[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](CS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)C[C@@H]2C)O1.

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

The InChIKey is AZCPMXZLRCLDCS-ZFVLOBINSA-N. The full InChI is InChI=1S/C60H70N4O19S/c1-3-41-23-25-45(62-59(71)76-33-38-17-9-5-10-18-38)55(78-41)81-50-36(2)29-40(35-84(73,74)28-27-64-53(68)43-21-13-14-22-44(43)54(64)69)48(66)52(50)83-57-49(67)51(47(31-65)80-57)82-56-46(63-60(72)77-34-39-19-11-6-12-20-39)26-24-42(79-56)30-61-58(70)75-32-37-15-7-4-8-16-37/h4-26,36,40-42,45-52,55-57,65-67H,3,27-35H2,1-2H3,(H,61,70)(H,62,71)(H,63,72)/t36-,40-,41+,42+,45+,46+,47+,48-,49+,50+,51+,52+,55+,56+,57-/m0/s1.

What are the key properties of benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-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)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate has a molecular weight of 1183.30 g/mol, XLogP of 4.44, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylmethyl]-2-[[(2R,3R,6R)-6-ethyl-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-3-methylcyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 58503241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).