[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C70H88N2O36S2 — CID 88731203

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C70H88N2O36S2/c1-31(73)89-27-49-55(93-35(5)77)59(95-37(7)79)63(99-41(11)83)67(103-49)107-57-51(29-91-33(3)75)105-69(65(101-43(13)85)61(57)97-39(9)81)109-47-23-19-45(20-24-47)71-53(87)17-15-16-18-54(88)72-46-21-25-48(26-22-46)110-70-66(102-44(14)86)62(98-40(10)82)58(52(106-70)30-92-34(4)76)108-68-64(100-42(12)84)60(96-38(8)80)56(94-36(6)78)50(104-68)28-90-32(2)74/h19-26,49-52,55-70H,15-18,27-30H2,1-14H3,(H,71,87)(H,72,88)/t49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+/m1/s1
InChIKeyRIWJKAQREWJOBQ-NWGMFXGISA-N
MW1597.59 g/mol
LogP3.25
Rot. Bonds33

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 88731203) has the molecular formula C70H88N2O36S2 and a molecular weight of 1597.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID88731203
Molecular FormulaC70H88N2O36S2
Molecular Weight1597.59 g/mol
Exact Mass1596.46
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C70H88N2O36S2/c1-31(73)89-27-49-55(93-35(5)77)59(95-37(7)79)63(99-41(11)83)67(103-49)107-57-51(29-91-33(3)75)105-69(65(101-43(13)85)61(57)97-39(9)81)109-47-23-19-45(20-24-47)71-53(87)17-15-16-18-54(88)72-46-21-25-48(26-22-46)110-70-66(102-44(14)86)62(98-40(10)82)58(52(106-70)30-92-34(4)76)108-68-64(100-42(12)84)60(96-38(8)80)56(94-36(6)78)50(104-68)28-90-32(2)74/h19-26,49-52,55-70H,15-18,27-30H2,1-14H3,(H,71,87)(H,72,88)/t49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+/m1/s1
InChIKeyRIWJKAQREWJOBQ-NWGMFXGISA-N
XLogP3.25
TPSA481.78 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001597.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-aminophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 54099602
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101048081
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 13384945
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(8-anilino-8-oxooctanoyl)amino]oxyoxan-2-yl]methyl acetate
CID 16681539
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 88731203) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RIWJKAQREWJOBQ-NWGMFXGISA-N. The full InChI is InChI=1S/C70H88N2O36S2/c1-31(73)89-27-49-55(93-35(5)77)59(95-37(7)79)63(99-41(11)83)67(103-49)107-57-51(29-91-33(3)75)105-69(65(101-43(13)85)61(57)97-39(9)81)109-47-23-19-45(20-24-47)71-53(87)17-15-16-18-54(88)72-46-21-25-48(26-22-46)110-70-66(102-44(14)86)62(98-40(10)82)58(52(106-70)30-92-34(4)76)108-68-64(100-42(12)84)60(96-38(8)80)56(94-36(6)78)50(104-68)28-90-32(2)74/h19-26,49-52,55-70H,15-18,27-30H2,1-14H3,(H,71,87)(H,72,88)/t49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1597.59 g/mol, XLogP of 3.25, 33 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 88731203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).