[(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C43H54N2O17 — CID 102381875

About [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102381875) has the molecular formula C43H54N2O17 and a molecular weight of 870.90 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 102381875
• Molecular Formula: C43H54N2O17
• Molecular Weight: 870.90 g/mol
• Exact Mass: 870.34
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OC(=O)C(C)(C)C)[C@H]2N)cc1
• InChI: InChI=1S/C43H54N2O17/c1-21(46)54-19-28-33(56-22(2)47)35(57-23(3)48)31(45-36(49)26-13-11-12-14-27(26)37(45)50)39(60-28)61-32-29(20-55-40(51)42(4,5)6)59-38(58-25-17-15-24(53-10)16-18-25)30(44)34(32)62-41(52)43(7,8)9/h11-18,28-35,38-39H,19-20,44H2,1-10H3/t28-,29-,30-,31-,32-,33-,34-,35-,38-,39+/m1/s1
• InChIKey: DCVJTSPJRUYWNU-LHDRSGHISA-N
• XLogP: 2.87
• TPSA: 241.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.90
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102381875) is [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is COc1ccc(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OC(=O)C(C)(C)C)[C@H]2N)cc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is DCVJTSPJRUYWNU-LHDRSGHISA-N. The full InChI is InChI=1S/C43H54N2O17/c1-21(46)54-19-28-33(56-22(2)47)35(57-23(3)48)31(45-36(49)26-13-11-12-14-27(26)37(45)50)39(60-28)61-32-29(20-55-40(51)42(4,5)6)59-38(58-25-17-15-24(53-10)16-18-25)30(44)34(32)62-41(52)43(7,8)9/h11-18,28-35,38-39H,19-20,44H2,1-10H3/t28-,29-,30-,31-,32-,33-,34-,35-,38-,39+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 870.90 g/mol, XLogP of 2.87, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).