[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid

C100H173N5O94S9-2 — CID 162040088

IUPAC[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCOC[C@@H]1C(C(=O)O)O[C@@H](COC[C@@H]2C(COS(=O)(=O)O)O[C@H](COC)C(NS(=O)(=O)O)[C@@H]2O)C(OS(=O)(=O)O)[C@@H]1O.COC[C@@H]1CC(CO)O[C@@H](COCC2C(COS(=O)(=O)O)O[C@@H](COC)C(NC(C)=O)[C@@H]2O)C1O.CO[C@@H]1C(C(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O.CO[C@@H]1OC(CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.CO[C@@H]1O[C@@H](OS(=O)(=O)[O-])[C@H](O)C(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](OC)C(O)C2O)C1NC(C)=O.CO[C@H]1OC(COS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@@H](O)C2OS(=O)(=O)O)[C@@H](O)C1CS(=O)(=O)O
InChIInChI=1S/C20H37NO13S.C18H33NO20S3.C16H27NO15S.C16H27NO11.C15H25NO15S.C15H26O20S3/c1-11(23)21-18-16(8-30-3)34-15(10-32-35(26,27)28)14(20(18)25)7-31-9-17-19(24)12(6-29-2)4-13(5-22)33-17;1-33-3-9-15(21)17(39-42(30,31)32)12(38-16(9)18(22)23)6-35-4-8-10(7-36-41(27,28)29)37-11(5-34-2)13(14(8)20)19-40(24,25)26;1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23;1-5-8(17-6(2)19)12(9(20)7(4-18)26-5)27-16-11(22)10(21)13(25-3)14(28-16)15(23)24;1-4(17)16-5-9(8(20)15(30-13(5)27-3)31-32(23,24)25)28-14-7(19)6(18)10(26-2)11(29-14)12(21)22;1-29-10-8(17)11(35-38(26,27)28)15(34-12(10)13(18)19)33-9-6(3-31-37(23,24)25)32-14(30-2)5(7(9)16)4-36(20,21)22/h12-20,22,24-25H,4-10H2,1-3H3,(H,21,23)(H,26,27,28);8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26);5,7-14,16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24);5-11,13-15,18-20H,1-3H3,(H,16,17)(H,21,22)(H,23,24,25);5-12,14-17H,3-4H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-2/t12-,13?,14?,15?,16-,17-,18?,19?,20+;8-,9+,10?,11-,12+,13?,14-,15-,16?,17?;6?,7?,8-,9?,10+,11-,12+,13?,15-,16-;5-,7?,8?,9-,10-,11?,12-,13+,14?,16-;5?,6?,7?,8-,9?,10+,11-,13-,14-,15+;5?,6?,7-,8+,9-,10-,11?,12?,14-,15+/m011110/s1
InChIKeyYXDUUNADXWUNPW-HDWZIBPXSA-L
MW3238.03 g/mol
LogP-24.28
Rot. Bonds64

About [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid

[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 162040088) has the molecular formula C100H173N5O94S9-2 and a molecular weight of 3238.03 g/mol. Its IUPAC name is [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID162040088
Molecular FormulaC100H173N5O94S9-2
Molecular Weight3238.03 g/mol
Exact Mass3235.64
IUPAC Name[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCOC[C@@H]1C(C(=O)O)O[C@@H](COC[C@@H]2C(COS(=O)(=O)O)O[C@H](COC)C(NS(=O)(=O)O)[C@@H]2O)C(OS(=O)(=O)O)[C@@H]1O.COC[C@@H]1CC(CO)O[C@@H](COCC2C(COS(=O)(=O)O)O[C@@H](COC)C(NC(C)=O)[C@@H]2O)C1O.CO[C@@H]1C(C(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O.CO[C@@H]1OC(CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.CO[C@@H]1O[C@@H](OS(=O)(=O)[O-])[C@H](O)C(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](OC)C(O)C2O)C1NC(C)=O.CO[C@H]1OC(COS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@@H](O)C2OS(=O)(=O)O)[C@@H](O)C1CS(=O)(=O)O
InChIInChI=1S/C20H37NO13S.C18H33NO20S3.C16H27NO15S.C16H27NO11.C15H25NO15S.C15H26O20S3/c1-11(23)21-18-16(8-30-3)34-15(10-32-35(26,27)28)14(20(18)25)7-31-9-17-19(24)12(6-29-2)4-13(5-22)33-17;1-33-3-9-15(21)17(39-42(30,31)32)12(38-16(9)18(22)23)6-35-4-8-10(7-36-41(27,28)29)37-11(5-34-2)13(14(8)20)19-40(24,25)26;1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23;1-5-8(17-6(2)19)12(9(20)7(4-18)26-5)27-16-11(22)10(21)13(25-3)14(28-16)15(23)24;1-4(17)16-5-9(8(20)15(30-13(5)27-3)31-32(23,24)25)28-14-7(19)6(18)10(26-2)11(29-14)12(21)22;1-29-10-8(17)11(35-38(26,27)28)15(34-12(10)13(18)19)33-9-6(3-31-37(23,24)25)32-14(30-2)5(7(9)16)4-36(20,21)22/h12-20,22,24-25H,4-10H2,1-3H3,(H,21,23)(H,26,27,28);8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26);5,7-14,16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24);5-11,13-15,18-20H,1-3H3,(H,16,17)(H,21,22)(H,23,24,25);5-12,14-17H,3-4H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-2/t12-,13?,14?,15?,16-,17-,18?,19?,20+;8-,9+,10?,11-,12+,13?,14-,15-,16?,17?;6?,7?,8-,9?,10+,11-,12+,13?,15-,16-;5-,7?,8?,9-,10-,11?,12-,13+,14?,16-;5?,6?,7?,8-,9?,10+,11-,13-,14-,15+;5?,6?,7-,8+,9-,10-,11?,12?,14-,15+/m011110/s1
InChIKeyYXDUUNADXWUNPW-HDWZIBPXSA-L
XLogP-24.28
TPSA1486.11 Ų
H-Bond Donors34
H-Bond Acceptors82
Rotatable Bonds64
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003238.03
LogP ≤ 5-24.28
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1082

Analyze [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,5S,6R)-6-[(3S,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;molecular hydrogen
CID 157441911
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15952746
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 70679256
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-amino-6-methoxy-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52918419
3-[[3-acetamido-4-hydroxy-5-(methoxymethyl)-5-methyl-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-6-[[6-[[2-carboxy-4-hydroxy-6-[[4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-5-sulfooxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 171612219
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91852657
[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 156616727
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15951874
(2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 71719098
(3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 167583416
(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91857576

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid (CID 162040088) is [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid is COC[C@@H]1C(C(=O)O)O[C@@H](COC[C@@H]2C(COS(=O)(=O)O)O[C@H](COC)C(NS(=O)(=O)O)[C@@H]2O)C(OS(=O)(=O)O)[C@@H]1O.COC[C@@H]1CC(CO)O[C@@H](COCC2C(COS(=O)(=O)O)O[C@@H](COC)C(NC(C)=O)[C@@H]2O)C1O.CO[C@@H]1C(C(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O.CO[C@@H]1OC(CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.CO[C@@H]1O[C@@H](OS(=O)(=O)[O-])[C@H](O)C(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](OC)C(O)C2O)C1NC(C)=O.CO[C@H]1OC(COS(=O)(=O)O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](OC)[C@@H](O)C2OS(=O)(=O)O)[C@@H](O)C1CS(=O)(=O)O.
What is the InChIKey of [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is YXDUUNADXWUNPW-HDWZIBPXSA-L. The full InChI is InChI=1S/C20H37NO13S.C18H33NO20S3.C16H27NO15S.C16H27NO11.C15H25NO15S.C15H26O20S3/c1-11(23)21-18-16(8-30-3)34-15(10-32-35(26,27)28)14(20(18)25)7-31-9-17-19(24)12(6-29-2)4-13(5-22)33-17;1-33-3-9-15(21)17(39-42(30,31)32)12(38-16(9)18(22)23)6-35-4-8-10(7-36-41(27,28)29)37-11(5-34-2)13(14(8)20)19-40(24,25)26;1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23;1-5-8(17-6(2)19)12(9(20)7(4-18)26-5)27-16-11(22)10(21)13(25-3)14(28-16)15(23)24;1-4(17)16-5-9(8(20)15(30-13(5)27-3)31-32(23,24)25)28-14-7(19)6(18)10(26-2)11(29-14)12(21)22;1-29-10-8(17)11(35-38(26,27)28)15(34-12(10)13(18)19)33-9-6(3-31-37(23,24)25)32-14(30-2)5(7(9)16)4-36(20,21)22/h12-20,22,24-25H,4-10H2,1-3H3,(H,21,23)(H,26,27,28);8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26);5,7-14,16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24);5-11,13-15,18-20H,1-3H3,(H,16,17)(H,21,22)(H,23,24,25);5-12,14-17H,3-4H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-2/t12-,13?,14?,15?,16-,17-,18?,19?,20+;8-,9+,10?,11-,12+,13?,14-,15-,16?,17?;6?,7?,8-,9?,10+,11-,12+,13?,15-,16-;5-,7?,8?,9-,10-,11?,12-,13+,14?,16-;5?,6?,7?,8-,9?,10+,11-,13-,14-,15+;5?,6?,7-,8+,9-,10-,11?,12?,14-,15+/m011110/s1.
What are the key properties of [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid?
[(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 3238.03 g/mol, XLogP of -24.28, 64 rotatable bonds, 34 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-5-acetamido-4-hydroxy-3-[[(2S,4S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)oxan-2-yl]methyl hydrogen sulfate;(3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,3S,6R)-6-[(2R,5R,6S)-3-acetamido-5-hydroxy-2-methoxy-6-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate;(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(3S,4R,6S)-4-hydroxy-6-[[(3S,4R,6S)-4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3-(methoxymethyl)-5-sulfooxyoxane-2-carboxylic acid;(3S,4R,6R)-4-hydroxy-6-[(3R,4S,6S)-4-hydroxy-6-methoxy-5-(sulfomethyl)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 162040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).