[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C50H48N2O16S — CID 52921126

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 52921126) has the molecular formula C50H48N2O16S and a molecular weight of 965.00 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 52921126
• Molecular Formula: C50H48N2O16S
• Molecular Weight: 965.00 g/mol
• Exact Mass: 964.27
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Sc3ccc(C)cc3)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H48N2O16S/c1-26-19-21-32(22-20-26)69-50-40(52-47(59)35-17-11-12-18-36(35)48(52)60)44(66-30(5)56)41(62-23-31-13-7-6-8-14-31)37(68-50)25-63-49-39(51-45(57)33-15-9-10-16-34(33)46(51)58)43(65-29(4)55)42(64-28(3)54)38(67-49)24-61-27(2)53/h6-22,37-44,49-50H,23-25H2,1-5H3/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50+/m1/s1
• InChIKey: FFHIBWOCBJEAML-NXEGAHDSSA-N
• XLogP: 4.83
• TPSA: 216.88 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 52921126) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Sc3ccc(C)cc3)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is FFHIBWOCBJEAML-NXEGAHDSSA-N. The full InChI is InChI=1S/C50H48N2O16S/c1-26-19-21-32(22-20-26)69-50-40(52-47(59)35-17-11-12-18-36(35)48(52)60)44(66-30(5)56)41(62-23-31-13-7-6-8-14-31)37(68-50)25-63-49-39(51-45(57)33-15-9-10-16-34(33)46(51)58)43(65-29(4)55)42(64-28(3)54)38(67-49)24-61-27(2)53/h6-22,37-44,49-50H,23-25H2,1-5H3/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 965.00 g/mol, XLogP of 4.83, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 52921126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).