(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C158H272O88 — CID 159173731

IUPAC(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCC(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)Cc1ccc(CC(CCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1.CCCCCCCCCC(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)Cc1ccc(CC(CCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1
InChIInChI=1S/C80H138O44.C78H134O44/c1-3-5-7-9-11-13-15-21-79(33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75,34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76)23-37-17-19-38(20-18-37)24-80(22-16-14-12-10-8-6-4-2,35-111-73-65(107)57(99)69(45(31-87)119-73)123-77-61(103)53(95)49(91)41(27-83)115-77)36-112-74-66(108)58(100)70(46(32-88)120-74)124-78-62(104)54(96)50(92)42(28-84)116-78;1-3-5-7-9-11-13-19-77(31-107-69-61(103)53(95)65(41(27-83)115-69)119-73-57(99)49(91)45(87)37(23-79)111-73,32-108-70-62(104)54(96)66(42(28-84)116-70)120-74-58(100)50(92)46(88)38(24-80)112-74)21-35-15-17-36(18-16-35)22-78(20-14-12-10-8-6-4-2,33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75)34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76/h17-20,39-78,81-108H,3-16,21-36H2,1-2H3;15-18,37-76,79-106H,3-14,19-34H2,1-2H3/t39?,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?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79?,80?;37?,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-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,78?/m11/s1
InChIKeyKMAADPQXTHYPMH-PANQJGLXSA-N
MW3579.83 g/mol
LogP-21.60
Rot. Bonds94

About (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 159173731) has the molecular formula C158H272O88 and a molecular weight of 3579.83 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID159173731
Molecular FormulaC158H272O88
Molecular Weight3579.83 g/mol
Exact Mass3577.68
IUPAC Name(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCC(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)Cc1ccc(CC(CCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1.CCCCCCCCCC(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)Cc1ccc(CC(CCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1
InChIInChI=1S/C80H138O44.C78H134O44/c1-3-5-7-9-11-13-15-21-79(33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75,34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76)23-37-17-19-38(20-18-37)24-80(22-16-14-12-10-8-6-4-2,35-111-73-65(107)57(99)69(45(31-87)119-73)123-77-61(103)53(95)49(91)41(27-83)115-77)36-112-74-66(108)58(100)70(46(32-88)120-74)124-78-62(104)54(96)50(92)42(28-84)116-78;1-3-5-7-9-11-13-19-77(31-107-69-61(103)53(95)65(41(27-83)115-69)119-73-57(99)49(91)45(87)37(23-79)111-73,32-108-70-62(104)54(96)66(42(28-84)116-70)120-74-58(100)50(92)46(88)38(24-80)112-74)21-35-15-17-36(18-16-35)22-78(20-14-12-10-8-6-4-2,33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75)34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76/h17-20,39-78,81-108H,3-16,21-36H2,1-2H3;15-18,37-76,79-106H,3-14,19-34H2,1-2H3/t39?,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?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79?,80?;37?,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-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,78?/m11/s1
InChIKeyKMAADPQXTHYPMH-PANQJGLXSA-N
XLogP-21.60
TPSA1428.24 Ų
H-Bond Donors56
H-Bond Acceptors88
Rotatable Bonds94
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003579.83
LogP ≤ 5-21.60
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1088

Analyze (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,5S)-2-[(3S,4R,6R)-6-[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]-2-[[4-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-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]dodecyl]phenyl]methyl]dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160946668
(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2-[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]octadecyl]phenyl]methyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913645
(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913639
(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146673509
(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153419922
(2R,4S,5S)-2-[2-[[2-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913605
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95370473

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 159173731) is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCC(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)Cc1ccc(CC(CCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1.CCCCCCCCCC(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)Cc1ccc(CC(CCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C2O)cc1.
What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KMAADPQXTHYPMH-PANQJGLXSA-N. The full InChI is InChI=1S/C80H138O44.C78H134O44/c1-3-5-7-9-11-13-15-21-79(33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75,34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76)23-37-17-19-38(20-18-37)24-80(22-16-14-12-10-8-6-4-2,35-111-73-65(107)57(99)69(45(31-87)119-73)123-77-61(103)53(95)49(91)41(27-83)115-77)36-112-74-66(108)58(100)70(46(32-88)120-74)124-78-62(104)54(96)50(92)42(28-84)116-78;1-3-5-7-9-11-13-19-77(31-107-69-61(103)53(95)65(41(27-83)115-69)119-73-57(99)49(91)45(87)37(23-79)111-73,32-108-70-62(104)54(96)66(42(28-84)116-70)120-74-58(100)50(92)46(88)38(24-80)112-74)21-35-15-17-36(18-16-35)22-78(20-14-12-10-8-6-4-2,33-109-71-63(105)55(97)67(43(29-85)117-71)121-75-59(101)51(93)47(89)39(25-81)113-75)34-110-72-64(106)56(98)68(44(30-86)118-72)122-76-60(102)52(94)48(90)40(26-82)114-76/h17-20,39-78,81-108H,3-16,21-36H2,1-2H3;15-18,37-76,79-106H,3-14,19-34H2,1-2H3/t39?,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?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79?,80?;37?,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-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,78?/m11/s1.
What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-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-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 3579.83 g/mol, XLogP of -21.60, 94 rotatable bonds, 56 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[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]decyl]phenyl]methyl]-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]decoxy]-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-[[4-[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]undecyl]phenyl]methyl]-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]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 159173731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).