[(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

C38H52O21S2 — CID 44586989

About [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

[(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 44586989) has the molecular formula C38H52O21S2 and a molecular weight of 908.95 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
• PubChem CID: 44586989
• Molecular Formula: C38H52O21S2
• Molecular Weight: 908.95 g/mol
• Exact Mass: 908.24
• IUPAC Name: [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](SCC#Cc2ccc(C#CCS[C@H]3O[C@@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)cc2)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H52O21S2/c1-16(43)53-34-31(52)38(57-22(15-42)33(34)59-36-29(50)26(47)24(45)20(13-40)55-36)61-11-3-5-18-8-6-17(7-9-18)4-2-10-60-37-30(51)27(48)32(21(14-41)56-37)58-35-28(49)25(46)23(44)19(12-39)54-35/h6-9,19-42,44-52H,10-15H2,1H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,38-/m0/s1
• InChIKey: RRNMMLATPGLHTL-TTWBQDMCSA-N
• XLogP: -6.32
• TPSA: 344.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.95
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (CID 44586989) is [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](SCC#Cc2ccc(C#CCS[C@H]3O[C@@H](CO)[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)cc2)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?

The InChIKey is RRNMMLATPGLHTL-TTWBQDMCSA-N. The full InChI is InChI=1S/C38H52O21S2/c1-16(43)53-34-31(52)38(57-22(15-42)33(34)59-36-29(50)26(47)24(45)20(13-40)55-36)61-11-3-5-18-8-6-17(7-9-18)4-2-10-60-37-30(51)27(48)32(21(14-41)56-37)58-35-28(49)25(46)23(44)19(12-39)54-35/h6-9,19-42,44-52H,10-15H2,1H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,38-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?

[(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 908.95 g/mol, XLogP of -6.32, 13 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-2-[3-[4-[3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 44586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).