[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate

C56H84O27S3 — CID 173111883

About [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate (PubChem CID 173111883) has the molecular formula C56H84O27S3 and a molecular weight of 1285.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate
• PubChem CID: 173111883
• Molecular Formula: C56H84O27S3
• Molecular Weight: 1285.46 g/mol
• Exact Mass: 1284.44
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1S[C@H](CCCOCC(C)(COCCC[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)COCCC[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C56H84O27S3/c1-29(57)72-23-44-50(78-35(7)63)53(81-38(10)66)47(75-32(4)60)41(84-44)17-14-20-69-26-56(13,27-70-21-15-18-42-48(76-33(5)61)54(82-39(11)67)51(79-36(8)64)45(85-42)24-73-30(2)58)28-71-22-16-19-43-49(77-34(6)62)55(83-40(12)68)52(80-37(9)65)46(86-43)25-74-31(3)59/h41-55H,14-28H2,1-13H3/t41-,42-,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1
• InChIKey: KBFAQTGZKCCTNV-CMTVUBPKSA-N
• XLogP: 3.91
• TPSA: 343.29 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate (CID 173111883) is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate is CC(=O)OC[C@H]1S[C@H](CCCOCC(C)(COCCC[C@@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)COCCC[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate?

The InChIKey is KBFAQTGZKCCTNV-CMTVUBPKSA-N. The full InChI is InChI=1S/C56H84O27S3/c1-29(57)72-23-44-50(78-35(7)63)53(81-38(10)66)47(75-32(4)60)41(84-44)17-14-20-69-26-56(13,27-70-21-15-18-42-48(76-33(5)61)54(82-39(11)67)51(79-36(8)64)45(85-42)24-73-30(2)58)28-71-22-16-19-43-49(77-34(6)62)55(83-40(12)68)52(80-37(9)65)46(86-43)25-74-31(3)59/h41-55H,14-28H2,1-13H3/t41-,42-,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate has a molecular weight of 1285.46 g/mol, XLogP of 3.91, 33 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[3-[2-methyl-3-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxy]-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propoxymethyl]propoxy]propyl]thian-2-yl]methyl acetate is sourced from PubChem (CID 173111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).