(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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

C192H334O92 — CID 161417984

IUPAC(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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
SMILESCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCCCCCCCCCCCCCCC(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)Cc1ccccc1CC(CCCCCCCCCCCCCCCCCC)(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
InChIInChI=1S/C98H174O44.C48H82O24.C46H78O24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-97(51-127-89-81(123)73(115)85(61(47-103)135-89)139-93-77(119)69(111)65(107)57(43-99)131-93,52-128-90-82(124)74(116)86(62(48-104)136-90)140-94-78(120)70(112)66(108)58(44-100)132-94)41-55-37-33-34-38-56(55)42-98(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2,53-129-91-83(125)75(117)87(63(49-105)137-91)141-95-79(121)71(113)67(109)59(45-101)133-95)54-130-92-84(126)76(118)88(64(50-106)138-92)142-96-80(122)72(114)68(110)60(46-102)134-96;1-3-5-7-13-47(21-65-43-39(61)35(57)31(53)27(17-49)69-43,22-66-44-40(62)36(58)32(54)28(18-50)70-44)15-25-9-11-26(12-10-25)16-48(14-8-6-4-2,23-67-45-41(63)37(59)33(55)29(19-51)71-45)24-68-46-42(64)38(60)34(56)30(20-52)72-46;1-3-5-11-45(19-63-41-37(59)33(55)29(51)25(15-47)67-41,20-64-42-38(60)34(56)30(52)26(16-48)68-42)13-23-7-9-24(10-8-23)14-46(12-6-4-2,21-65-43-39(61)35(57)31(53)27(17-49)69-43)22-66-44-40(62)36(58)32(54)28(18-50)70-44/h33-34,37-38,57-96,99-126H,3-32,35-36,39-54H2,1-2H3;9-12,27-46,49-64H,3-8,13-24H2,1-2H3;7-10,25-44,47-62H,3-6,11-22H2,1-2H3/t57?,58?,59?,60?,61?,62?,63?,64?,65-,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?;27?,28?,29?,30?,31-,32-,33-,34-,35+,36+,37+,38+,39?,40?,41?,42?,43-,44-,45-,46-,47?,48?;25?,26?,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45?,46?/m111/s1
InChIKeyVWINEAPNFYIDJK-ZMSOLNABSA-N
MW4114.69 g/mol
LogP-13.83
Rot. Bonds120

About (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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

(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 (PubChem CID 161417984) has the molecular formula C192H334O92 and a molecular weight of 4114.69 g/mol. Its IUPAC name is (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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.

Molecular Properties

Compound Name(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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
PubChem CID161417984
Molecular FormulaC192H334O92
Molecular Weight4114.69 g/mol
Exact Mass4112.15
IUPAC Name(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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
SMILESCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCCCCCCCCCCCCCCC(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)Cc1ccccc1CC(CCCCCCCCCCCCCCCCCC)(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
InChIInChI=1S/C98H174O44.C48H82O24.C46H78O24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-97(51-127-89-81(123)73(115)85(61(47-103)135-89)139-93-77(119)69(111)65(107)57(43-99)131-93,52-128-90-82(124)74(116)86(62(48-104)136-90)140-94-78(120)70(112)66(108)58(44-100)132-94)41-55-37-33-34-38-56(55)42-98(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2,53-129-91-83(125)75(117)87(63(49-105)137-91)141-95-79(121)71(113)67(109)59(45-101)133-95)54-130-92-84(126)76(118)88(64(50-106)138-92)142-96-80(122)72(114)68(110)60(46-102)134-96;1-3-5-7-13-47(21-65-43-39(61)35(57)31(53)27(17-49)69-43,22-66-44-40(62)36(58)32(54)28(18-50)70-44)15-25-9-11-26(12-10-25)16-48(14-8-6-4-2,23-67-45-41(63)37(59)33(55)29(19-51)71-45)24-68-46-42(64)38(60)34(56)30(20-52)72-46;1-3-5-11-45(19-63-41-37(59)33(55)29(51)25(15-47)67-41,20-64-42-38(60)34(56)30(52)26(16-48)68-42)13-23-7-9-24(10-8-23)14-46(12-6-4-2,21-65-43-39(61)35(57)31(53)27(17-49)69-43)22-66-44-40(62)36(58)32(54)28(18-50)70-44/h33-34,37-38,57-96,99-126H,3-32,35-36,39-54H2,1-2H3;9-12,27-46,49-64H,3-8,13-24H2,1-2H3;7-10,25-44,47-62H,3-6,11-22H2,1-2H3/t57?,58?,59?,60?,61?,62?,63?,64?,65-,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?;27?,28?,29?,30?,31-,32-,33-,34-,35+,36+,37+,38+,39?,40?,41?,42?,43-,44-,45-,46-,47?,48?;25?,26?,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45?,46?/m111/s1
InChIKeyVWINEAPNFYIDJK-ZMSOLNABSA-N
XLogP-13.83
TPSA1509.16 Ų
H-Bond Donors60
H-Bond Acceptors92
Rotatable Bonds120
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004114.69
LogP ≤ 5-13.83
H-Bond Donors ≤ 560
H-Bond Acceptors ≤ 1092

Analyze (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[[4-[[[(2S,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]disulfanyl]methyl]naphthalen-1-yl]methyldisulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132569687
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162670956
Aethioside B
CID 21674152
Aethioside A
CID 171119188
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-8-(4-hydroxy-3-methylbutyl)-4a,6a,7-trimethyl-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 137645642
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162852317
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162941791
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162950322
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163032910
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163193830
Tritylagarose
CID 129636994
Parispolyside H
CID 171120931

Frequently Asked Questions

What is the IUPAC name of (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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?
The IUPAC name of (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 161417984) is (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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.
What is the SMILES notation for (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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?
The canonical SMILES for (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 is CCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.CCCCCCCCCCCCCCCCCCC(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)Cc1ccccc1CC(CCCCCCCCCCCCCCCCCC)(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-[2,2-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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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?
The InChIKey is VWINEAPNFYIDJK-ZMSOLNABSA-N. The full InChI is InChI=1S/C98H174O44.C48H82O24.C46H78O24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-97(51-127-89-81(123)73(115)85(61(47-103)135-89)139-93-77(119)69(111)65(107)57(43-99)131-93,52-128-90-82(124)74(116)86(62(48-104)136-90)140-94-78(120)70(112)66(108)58(44-100)132-94)41-55-37-33-34-38-56(55)42-98(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2,53-129-91-83(125)75(117)87(63(49-105)137-91)141-95-79(121)71(113)67(109)59(45-101)133-95)54-130-92-84(126)76(118)88(64(50-106)138-92)142-96-80(122)72(114)68(110)60(46-102)134-96;1-3-5-7-13-47(21-65-43-39(61)35(57)31(53)27(17-49)69-43,22-66-44-40(62)36(58)32(54)28(18-50)70-44)15-25-9-11-26(12-10-25)16-48(14-8-6-4-2,23-67-45-41(63)37(59)33(55)29(19-51)71-45)24-68-46-42(64)38(60)34(56)30(20-52)72-46;1-3-5-11-45(19-63-41-37(59)33(55)29(51)25(15-47)67-41,20-64-42-38(60)34(56)30(52)26(16-48)68-42)13-23-7-9-24(10-8-23)14-46(12-6-4-2,21-65-43-39(61)35(57)31(53)27(17-49)69-43)22-66-44-40(62)36(58)32(54)28(18-50)70-44/h33-34,37-38,57-96,99-126H,3-32,35-36,39-54H2,1-2H3;9-12,27-46,49-64H,3-8,13-24H2,1-2H3;7-10,25-44,47-62H,3-6,11-22H2,1-2H3/t57?,58?,59?,60?,61?,62?,63?,64?,65-,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?;27?,28?,29?,30?,31-,32-,33-,34-,35+,36+,37+,38+,39?,40?,41?,42?,43-,44-,45-,46-,47?,48?;25?,26?,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,39?,40?,41-,42-,43-,44-,45?,46?/m111/s1.
What are the key properties of (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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?
(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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 has a molecular weight of 4114.69 g/mol, XLogP of -13.83, 120 rotatable bonds, 60 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for (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]icosyl]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]icosoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(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 is sourced from PubChem (CID 161417984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).