[(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C40H55ClN2O16S2 — CID 102303040

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 102303040) has the molecular formula C40H55ClN2O16S2 and a molecular weight of 919.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 102303040
• Molecular Formula: C40H55ClN2O16S2
• Molecular Weight: 919.46 g/mol
• Exact Mass: 918.27
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SCc1c(C)c(CCl)c(C)c(CS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1C
• InChI: InChI=1S/C40H55ClN2O16S2/c1-17-28(12-41)18(2)30(16-61-40-34(43-21(5)45)38(57-27(11)51)36(55-25(9)49)32(59-40)14-53-23(7)47)19(3)29(17)15-60-39-33(42-20(4)44)37(56-26(10)50)35(54-24(8)48)31(58-39)13-52-22(6)46/h31-40H,12-16H2,1-11H3,(H,42,44)(H,43,45)/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1
• InChIKey: KNLPMRIBJVZNGF-ZRLGRWPLSA-N
• XLogP: 3.13
• TPSA: 234.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 102303040) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SCc1c(C)c(CCl)c(C)c(CS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1C.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is KNLPMRIBJVZNGF-ZRLGRWPLSA-N. The full InChI is InChI=1S/C40H55ClN2O16S2/c1-17-28(12-41)18(2)30(16-61-40-34(43-21(5)45)38(57-27(11)51)36(55-25(9)49)32(59-40)14-53-23(7)47)19(3)29(17)15-60-39-33(42-20(4)44)37(56-26(10)50)35(54-24(8)48)31(58-39)13-52-22(6)46/h31-40H,12-16H2,1-11H3,(H,42,44)(H,43,45)/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 919.46 g/mol, XLogP of 3.13, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[[3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]-5-(chloromethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102303040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).