(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C66H116O33S3Si — CID 101100425

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101100425) has the molecular formula C66H116O33S3Si and a molecular weight of 1561.91 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101100425
• Molecular Formula: C66H116O33S3Si
• Molecular Weight: 1561.91 g/mol
• Exact Mass: 1560.63
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCSCCC[Si](CCCSCCCCCO[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)C3O)(CCCSCCCCCO[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)c3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C66H116O33S3Si/c67-30-37-43(73)46(76)52(82)64(91-37)97-58-40(33-70)94-61(55(85)49(58)79)88-18-7-2-10-21-100-24-13-27-103(36-16-5-1-6-17-36,28-14-25-101-22-11-3-8-19-89-62-56(86)50(80)59(41(34-71)95-62)98-65-53(83)47(77)44(74)38(31-68)92-65)29-15-26-102-23-12-4-9-20-90-63-57(87)51(81)60(42(35-72)96-63)99-66-54(84)48(78)45(75)39(32-69)93-66/h1,5-6,16-17,37-87H,2-4,7-15,18-35H2/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57?,58-,59-,60-,61-,62-,63-,64+,65+,66+/m1/s1
• InChIKey: ROKGEJHRAYYRFG-LHQVJIHVSA-N
• XLogP: -5.85
• TPSA: 535.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.91
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101100425) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCSCCC[Si](CCCSCCCCCO[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)C3O)(CCCSCCCCCO[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)c3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ROKGEJHRAYYRFG-LHQVJIHVSA-N. The full InChI is InChI=1S/C66H116O33S3Si/c67-30-37-43(73)46(76)52(82)64(91-37)97-58-40(33-70)94-61(55(85)49(58)79)88-18-7-2-10-21-100-24-13-27-103(36-16-5-1-6-17-36,28-14-25-101-22-11-3-8-19-89-62-56(86)50(80)59(41(34-71)95-62)98-65-53(83)47(77)44(74)38(31-68)92-65)29-15-26-102-23-12-4-9-20-90-63-57(87)51(81)60(42(35-72)96-63)99-66-54(84)48(78)45(75)39(32-69)93-66/h1,5-6,16-17,37-87H,2-4,7-15,18-35H2/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57?,58-,59-,60-,61-,62-,63-,64+,65+,66+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1561.91 g/mol, XLogP of -5.85, 46 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101100425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).