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

C45H79N3O47S7 — CID 171612219

IUPAC3-[[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
SMILESCOCC1OC(COS(=O)(=O)O)C(COCC2OC(C(=O)O)C(COCC3OC(COS(=O)(=O)O)C(COCC4OC(C(=O)O)C(COCC5OC(COS(=O)(=O)O)C(C)(COC)C(O)C5NC(C)=O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O
InChIInChI=1S/C45H79N3O47S7/c1-18(49)46-33-27(91-30(16-88-100(71,72)73)45(2,17-81-4)42(33)54)11-84-7-21-35(51)37(53)28(92-39(21)43(55)56)12-83-6-20-24(15-87-99(68,69)70)90-26(32(48-97(62,63)64)38(20)94-101(74,75)76)10-85-8-22-36(52)41(95-102(77,78)79)29(93-40(22)44(57)58)13-82-5-19-23(14-86-98(65,66)67)89-25(9-80-3)31(34(19)50)47-96(59,60)61/h19-42,47-48,50-54H,5-17H2,1-4H3,(H,46,49)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)
InChIKeyFXMIAZWZIYOCHT-UHFFFAOYSA-N
MW1638.57 g/mol
LogP-10.51
Rot. Bonds40

About 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

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 (PubChem CID 171612219) has the molecular formula C45H79N3O47S7 and a molecular weight of 1638.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171612219
Molecular FormulaC45H79N3O47S7
Molecular Weight1638.57 g/mol
Exact Mass1637.19
IUPAC Name3-[[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
SMILESCOCC1OC(COS(=O)(=O)O)C(COCC2OC(C(=O)O)C(COCC3OC(COS(=O)(=O)O)C(COCC4OC(C(=O)O)C(COCC5OC(COS(=O)(=O)O)C(C)(COC)C(O)C5NC(C)=O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O
InChIInChI=1S/C45H79N3O47S7/c1-18(49)46-33-27(91-30(16-88-100(71,72)73)45(2,17-81-4)42(33)54)11-84-7-21-35(51)37(53)28(92-39(21)43(55)56)12-83-6-20-24(15-87-99(68,69)70)90-26(32(48-97(62,63)64)38(20)94-101(74,75)76)10-85-8-22-36(52)41(95-102(77,78)79)29(93-40(22)44(57)58)13-82-5-19-23(14-86-98(65,66)67)89-25(9-80-3)31(34(19)50)47-96(59,60)61/h19-42,47-48,50-54H,5-17H2,1-4H3,(H,46,49)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)
InChIKeyFXMIAZWZIYOCHT-UHFFFAOYSA-N
XLogP-10.51
TPSA757.18 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds40
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.57
LogP ≤ 5-10.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 58980594
[6-carboxy-5-ethyl-4-hydroxy-2-[[4-hydroxy-6-(methoxymethyl)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl] sulfate
CID 59097212
(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59064324
[(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
(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
[(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
(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
CID 118296885
(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
(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 155629886
(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
3-[[3-acetamido-4-hydroxy-5-(methoxymethyl)-2-methyl-6-(sulfonatooxymethyl)oxan-2-yl]methoxymethyl]-6-[[6-[[2-carboxy-4-hydroxy-6-[[4-hydroxy-6-(methoxymethyl)-6-methyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxan-3-yl]methoxymethyl]-6-methyl-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-methyloxane-2-carboxylate
CID 58991954
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1OC(COS(=O)(=O)O)C(COCC2OC(C(=O)O)C(COCC3OC(COS(=O)(=O)O)C(COCC4OC(C(=O)O)C(COCC5OC(COS(=O)(=O)O)C(C)(COC)C(O)C5NC(C)=O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is FXMIAZWZIYOCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79N3O47S7/c1-18(49)46-33-27(91-30(16-88-100(71,72)73)45(2,17-81-4)42(33)54)11-84-7-21-35(51)37(53)28(92-39(21)43(55)56)12-83-6-20-24(15-87-99(68,69)70)90-26(32(48-97(62,63)64)38(20)94-101(74,75)76)10-85-8-22-36(52)41(95-102(77,78)79)29(93-40(22)44(57)58)13-82-5-19-23(14-86-98(65,66)67)89-25(9-80-3)31(34(19)50)47-96(59,60)61/h19-42,47-48,50-54H,5-17H2,1-4H3,(H,46,49)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79).
What are the key properties of 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?
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 has a molecular weight of 1638.57 g/mol, XLogP of -10.51, 40 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).