(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C106H198O46S — CID 153452113

About (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 153452113) has the molecular formula C106H198O46S and a molecular weight of 2240.77 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 153452113
• Molecular Formula: C106H198O46S
• Molecular Weight: 2240.77 g/mol
• Exact Mass: 2239.29
• IUPAC Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCC(CCCCCCCCCCC)COCC(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)CSCC(COCC(CCCCCCCCCCC)CCCCCCCCCCC)(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C106H198O46S/c1-5-9-13-17-21-25-29-33-37-41-63(42-38-34-30-26-22-18-14-10-6-2)53-135-55-105(57-137-97-89(131)81(123)93(69(49-111)145-97)149-101-85(127)77(119)73(115)65(45-107)141-101,58-138-98-90(132)82(124)94(70(50-112)146-98)150-102-86(128)78(120)74(116)66(46-108)142-102)61-153-62-106(56-136-54-64(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4,59-139-99-91(133)83(125)95(71(51-113)147-99)151-103-87(129)79(121)75(117)67(47-109)143-103)60-140-100-92(134)84(126)96(72(52-114)148-100)152-104-88(130)80(122)76(118)68(48-110)144-104/h63-104,107-134H,5-62H2,1-4H3/t65?,66?,67?,68?,69?,70?,71?,72?,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83-,84-,85?,86?,87?,88?,89?,90?,91?,92?,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105?,106?/m1/s1
• InChIKey: VLCUNNWXYLGTCH-FXBARJGLSA-N
• XLogP: -0.80
• TPSA: 732.58 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 47
• Rotatable Bonds: 80
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2240.77
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 153452113) is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCC(CCCCCCCCCCC)COCC(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)CSCC(COCC(CCCCCCCCCCC)CCCCCCCCCCC)(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VLCUNNWXYLGTCH-FXBARJGLSA-N. The full InChI is InChI=1S/C106H198O46S/c1-5-9-13-17-21-25-29-33-37-41-63(42-38-34-30-26-22-18-14-10-6-2)53-135-55-105(57-137-97-89(131)81(123)93(69(49-111)145-97)149-101-85(127)77(119)73(115)65(45-107)141-101,58-138-98-90(132)82(124)94(70(50-112)146-98)150-102-86(128)78(120)74(116)66(46-108)142-102)61-153-62-106(56-136-54-64(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4,59-139-99-91(133)83(125)95(71(51-113)147-99)151-103-87(129)79(121)75(117)67(47-109)143-103)60-140-100-92(134)84(126)96(72(52-114)148-100)152-104-88(130)80(122)76(118)68(48-110)144-104/h63-104,107-134H,5-62H2,1-4H3/t65?,66?,67?,68?,69?,70?,71?,72?,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83-,84-,85?,86?,87?,88?,89?,90?,91?,92?,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105?,106?/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 2240.77 g/mol, XLogP of -0.80, 80 rotatable bonds, 28 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propyl]sulfanylmethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-(2-undecyltridecoxy)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 153452113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).