[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C42H46N2O15 — CID 46237934

About [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 46237934) has the molecular formula C42H46N2O15 and a molecular weight of 818.83 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 46237934
• Molecular Formula: C42H46N2O15
• Molecular Weight: 818.83 g/mol
• Exact Mass: 818.29
• IUPAC Name: [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1O
• InChI: InChI=1S/C42H46N2O15/c1-23(45)43-33-35(49)36(31(21-52-19-27-13-7-5-8-14-27)57-41(33)54-20-28-15-9-6-10-16-28)59-42-34(44-39(50)29-17-11-12-18-30(29)40(44)51)38(56-26(4)48)37(55-25(3)47)32(58-42)22-53-24(2)46/h5-18,31-38,41-42,49H,19-22H2,1-4H3,(H,43,45)/t31-,32-,33-,34-,35-,36+,37+,38-,41+,42+/m1/s1
• InChIKey: TVSKXYYGKJLFOZ-UEUOLVQNSA-N
• XLogP: 2.21
• TPSA: 211.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.83
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 46237934) is [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is TVSKXYYGKJLFOZ-UEUOLVQNSA-N. The full InChI is InChI=1S/C42H46N2O15/c1-23(45)43-33-35(49)36(31(21-52-19-27-13-7-5-8-14-27)57-41(33)54-20-28-15-9-6-10-16-28)59-42-34(44-39(50)29-17-11-12-18-30(29)40(44)51)38(56-26(4)48)37(55-25(3)47)32(58-42)22-53-24(2)46/h5-18,31-38,41-42,49H,19-22H2,1-4H3,(H,43,45)/t31-,32-,33-,34-,35-,36+,37+,38-,41+,42+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 818.83 g/mol, XLogP of 2.21, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 46237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).