[(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C52H71NO29 — CID 90690520

About [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 90690520) has the molecular formula C52H71NO29 and a molecular weight of 1174.12 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 90690520
• Molecular Formula: C52H71NO29
• Molecular Weight: 1174.12 g/mol
• Exact Mass: 1173.41
• IUPAC Name: [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COCC1O[C@@H](OC)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](OC)C1OC
• InChI: InChI=1S/C52H71NO29/c1-22(54)69-20-33-37(71-24(3)56)41(72-25(4)57)45(74-27(6)59)52(78-33)82-38-34(21-70-23(2)55)79-51(46(75-28(7)60)42(38)73-26(5)58)80-35-31(18-53-47(61)29-16-14-15-17-30(29)48(53)62)76-50(44(67-12)39(35)64-9)81-36-32(19-63-8)77-49(68-13)43(66-11)40(36)65-10/h14-17,31-46,49-52H,18-21H2,1-13H3/t31?,32?,33?,34?,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,46?,49-,50+,51+,52-/m1/s1
• InChIKey: PHRNINRSDKLJTD-MHQSXSNNSA-N
• XLogP: -0.52
• TPSA: 341.47 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.12
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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 [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 90690520) is [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is COCC1O[C@@H](OC)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](OC)C1OC.

What is the InChIKey of [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PHRNINRSDKLJTD-MHQSXSNNSA-N. The full InChI is InChI=1S/C52H71NO29/c1-22(54)69-20-33-37(71-24(3)56)41(72-25(4)57)45(74-27(6)59)52(78-33)82-38-34(21-70-23(2)55)79-51(46(75-28(7)60)42(38)73-26(5)58)80-35-31(18-53-47(61)29-16-14-15-17-30(29)48(53)62)76-50(44(67-12)39(35)64-9)81-36-32(19-63-8)77-49(68-13)43(66-11)40(36)65-10/h14-17,31-46,49-52H,18-21H2,1-13H3/t31?,32?,33?,34?,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,46?,49-,50+,51+,52-/m1/s1.

What are the key properties of [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1174.12 g/mol, XLogP of -0.52, 24 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90690520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).