2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

C102H172GdN9O81 — CID 25064165

IUPAC2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO.[Gd+3]
InChIInChI=1S/C102H173N9O80.Gd.H2O/c112-22-42(128)87(184-99-83(164)75(156)91(50(30-120)180-99)188-95-79(160)71(152)67(148)46(26-116)176-95)63(144)38(124)13-103-172-34-59(140)168-9-5-110(6-10-169-60(141)35-173-104-14-39(125)64(145)88(43(129)23-113)185-100-84(165)76(157)92(51(31-121)181-100)189-96-80(161)72(153)68(149)47(27-117)177-96)54(132)17-108(20-57(136)137)3-1-107(19-56(134)135)2-4-109(21-58(138)139)18-55(133)111(7-11-170-61(142)36-174-105-15-40(126)65(146)89(44(130)24-114)186-101-85(166)77(158)93(52(32-122)182-101)190-97-81(162)73(154)69(150)48(28-118)178-97)8-12-171-62(143)37-175-106-16-41(127)66(147)90(45(131)25-115)187-102-86(167)78(159)94(53(33-123)183-102)191-98-82(163)74(155)70(151)49(29-119)179-98;;/h13-16,38-53,63-102,112-131,144-167H,1-12,17-37H2,(H,134,135)(H,136,137)(H,138,139);;1H2/q;+3;/p-3/b103-13-,104-14+,105-15+,106-16+;;/t38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,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+,99-,100-,101-,102-;;/m1../s1
InChIKeyPTVXHOBKXMSEHX-FFMBRZQESA-K
MW2977.73 g/mol
LogP-39.51
Rot. Bonds84

About 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (PubChem CID 25064165) has the molecular formula C102H172GdN9O81 and a molecular weight of 2977.73 g/mol. Its IUPAC name is 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

Molecular Properties

Compound Name2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
PubChem CID25064165
Molecular FormulaC102H172GdN9O81
Molecular Weight2977.73 g/mol
Exact Mass2976.89
IUPAC Name2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO.[Gd+3]
InChIInChI=1S/C102H173N9O80.Gd.H2O/c112-22-42(128)87(184-99-83(164)75(156)91(50(30-120)180-99)188-95-79(160)71(152)67(148)46(26-116)176-95)63(144)38(124)13-103-172-34-59(140)168-9-5-110(6-10-169-60(141)35-173-104-14-39(125)64(145)88(43(129)23-113)185-100-84(165)76(157)92(51(31-121)181-100)189-96-80(161)72(153)68(149)47(27-117)177-96)54(132)17-108(20-57(136)137)3-1-107(19-56(134)135)2-4-109(21-58(138)139)18-55(133)111(7-11-170-61(142)36-174-105-15-40(126)65(146)89(44(130)24-114)186-101-85(166)77(158)93(52(32-122)182-101)190-97-81(162)73(154)69(150)48(28-118)178-97)8-12-171-62(143)37-175-106-16-41(127)66(147)90(45(131)25-115)187-102-86(167)78(159)94(53(33-123)183-102)191-98-82(163)74(155)70(151)49(29-119)179-98;;/h13-16,38-53,63-102,112-131,144-167H,1-12,17-37H2,(H,134,135)(H,136,137)(H,138,139);;1H2/q;+3;/p-3/b103-13-,104-14+,105-15+,106-16+;;/t38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,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+,99-,100-,101-,102-;;/m1../s1
InChIKeyPTVXHOBKXMSEHX-FFMBRZQESA-K
XLogP-39.51
TPSA1431.59 Ų
H-Bond Donors44
H-Bond Acceptors87
Rotatable Bonds84
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002977.73
LogP ≤ 5-39.51
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1087

Analyze 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 24898394
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 5288441
(2R,4R)-4-[(3S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 118550304
N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide
CID 153304834
(2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 177418326
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 70678373
(2R,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91850851
(3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 176975897
(2S,3S,4S,5S)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5-tetrol
CID 91847750
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91847251
(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 67636216
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91849070

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?
The IUPAC name of 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (CID 25064165) is 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.
What is the SMILES notation for 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?
The canonical SMILES for 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO)CCOC(=O)CO/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO.[Gd+3].
What is the InChIKey of 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?
The InChIKey is PTVXHOBKXMSEHX-FFMBRZQESA-K. The full InChI is InChI=1S/C102H173N9O80.Gd.H2O/c112-22-42(128)87(184-99-83(164)75(156)91(50(30-120)180-99)188-95-79(160)71(152)67(148)46(26-116)176-95)63(144)38(124)13-103-172-34-59(140)168-9-5-110(6-10-169-60(141)35-173-104-14-39(125)64(145)88(43(129)23-113)185-100-84(165)76(157)92(51(31-121)181-100)189-96-80(161)72(153)68(149)47(27-117)177-96)54(132)17-108(20-57(136)137)3-1-107(19-56(134)135)2-4-109(21-58(138)139)18-55(133)111(7-11-170-61(142)36-174-105-15-40(126)65(146)89(44(130)24-114)186-101-85(166)77(158)93(52(32-122)182-101)190-97-81(162)73(154)69(150)48(28-118)178-97)8-12-171-62(143)37-175-106-16-41(127)66(147)90(45(131)25-115)187-102-86(167)78(159)94(53(33-123)183-102)191-98-82(163)74(155)70(151)49(29-119)179-98;;/h13-16,38-53,63-102,112-131,144-167H,1-12,17-37H2,(H,134,135)(H,136,137)(H,138,139);;1H2/q;+3;/p-3/b103-13-,104-14+,105-15+,106-16+;;/t38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,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+,99-,100-,101-,102-;;/m1../s1.
What are the key properties of 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?
2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate has a molecular weight of 2977.73 g/mol, XLogP of -39.51, 84 rotatable bonds, 44 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[bis[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[2-[(Z)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(E)-[(2R,3S,4S,5S)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is sourced from PubChem (CID 25064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).