[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate

C50H56O20 — CID 11528115

About [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 11528115) has the molecular formula C50H56O20 and a molecular weight of 976.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 11528115
• Molecular Formula: C50H56O20
• Molecular Weight: 976.98 g/mol
• Exact Mass: 976.34
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2O)[C@@H](OC)[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C50H56O20/c1-58-37-33(65-49(61-4)42(60-3)40(37)59-2)27-63-48-36(53)39(35(52)32(25-51)64-48)70-50-43(69-47(57)31-23-15-8-16-24-31)41(68-46(56)30-21-13-7-14-22-30)38(67-45(55)29-19-11-6-12-20-29)34(66-50)26-62-44(54)28-17-9-5-10-18-28/h5-24,32-43,48-53H,25-27H2,1-4H3/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43+,48+,49+,50-/m1/s1
• InChIKey: JJYLYOIZIQFPED-CEHJWZNZSA-N
• XLogP: 2.50
• TPSA: 248.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.98
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate (CID 11528115) is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2O)[C@@H](OC)[C@H](OC)[C@H]1OC.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is JJYLYOIZIQFPED-CEHJWZNZSA-N. The full InChI is InChI=1S/C50H56O20/c1-58-37-33(65-49(61-4)42(60-3)40(37)59-2)27-63-48-36(53)39(35(52)32(25-51)64-48)70-50-43(69-47(57)31-23-15-8-16-24-31)41(68-46(56)30-21-13-7-14-22-30)38(67-45(55)29-19-11-6-12-20-29)34(66-50)26-62-44(54)28-17-9-5-10-18-28/h5-24,32-43,48-53H,25-27H2,1-4H3/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43+,48+,49+,50-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 976.98 g/mol, XLogP of 2.50, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11528115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).