[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C34H43NO16 — CID 53360780

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 53360780) has the molecular formula C34H43NO16 and a molecular weight of 721.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 53360780
• Molecular Formula: C34H43NO16
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.26
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C34H43NO16/c1-16-17(2)32(42)35(31(16)41)25-28(26(40)23(49-33(25)43-7)14-44-13-22-11-9-8-10-12-22)51-34-30(48-21(6)39)29(47-20(5)38)27(46-19(4)37)24(50-34)15-45-18(3)36/h8-12,23-30,33-34,40H,13-15H2,1-7H3/t23-,24-,25-,26-,27+,28+,29+,30-,33+,34+/m1/s1
• InChIKey: YSSAXCXRIJGFAJ-XAEXOLBQSA-N
• XLogP: 0.48
• TPSA: 208.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 53360780) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is YSSAXCXRIJGFAJ-XAEXOLBQSA-N. The full InChI is InChI=1S/C34H43NO16/c1-16-17(2)32(42)35(31(16)41)25-28(26(40)23(49-33(25)43-7)14-44-13-22-11-9-8-10-12-22)51-34-30(48-21(6)39)29(47-20(5)38)27(46-19(4)37)24(50-34)15-45-18(3)36/h8-12,23-30,33-34,40H,13-15H2,1-7H3/t23-,24-,25-,26-,27+,28+,29+,30-,33+,34+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 721.71 g/mol, XLogP of 0.48, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 53360780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).