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

C49H79N3O47S7-8 — CID 58991954

IUPAC3-[[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
SMILESCOCC1C(COS(=O)(=O)[O-])OC(C)(COCC2(C)C(C(=O)[O-])OC(COCC3C(COS(=O)(=O)[O-])OC(C)(COCC4(C)C(C(=O)O)OC(COCC5C(COS(=O)(=O)[O-])OC(C)(COC)C(NS(=O)(=O)[O-])C5O)C(OS(=O)(=O)[O-])C4O)C(NS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(O)C2O)C(NC(C)=O)C1O
InChIInChI=1S/C49H87N3O47S7/c1-22(53)50-36-31(54)23(9-84-7)26(14-90-102(69,70)71)96-48(36,5)20-88-17-45(2)39(57)33(56)29(93-41(45)43(59)60)12-87-11-25-28(16-92-104(75,76)77)97-49(6,38(52-101(66,67)68)34(25)98-105(78,79)80)21-89-18-46(3)40(58)35(99-106(81,82)83)30(94-42(46)44(61)62)13-86-10-24-27(15-91-103(72,73)74)95-47(4,19-85-8)37(32(24)55)51-100(63,64)65/h23-42,51-52,54-58H,9-21H2,1-8H3,(H,50,53)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-8
InChIKeyQGKKKBYFYKEMAR-UHFFFAOYSA-F
MW1686.61 g/mol
LogP-12.68
Rot. Bonds40

About 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

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 (PubChem CID 58991954) has the molecular formula C49H79N3O47S7-8 and a molecular weight of 1686.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID58991954
Molecular FormulaC49H79N3O47S7-8
Molecular Weight1686.61 g/mol
Exact Mass1685.20
IUPAC Name3-[[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
SMILESCOCC1C(COS(=O)(=O)[O-])OC(C)(COCC2(C)C(C(=O)[O-])OC(COCC3C(COS(=O)(=O)[O-])OC(C)(COCC4(C)C(C(=O)O)OC(COCC5C(COS(=O)(=O)[O-])OC(C)(COC)C(NS(=O)(=O)[O-])C5O)C(OS(=O)(=O)[O-])C4O)C(NS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(O)C2O)C(NC(C)=O)C1O
InChIInChI=1S/C49H87N3O47S7/c1-22(53)50-36-31(54)23(9-84-7)26(14-90-102(69,70)71)96-48(36,5)20-88-17-45(2)39(57)33(56)29(93-41(45)43(59)60)12-87-11-25-28(16-92-104(75,76)77)97-49(6,38(52-101(66,67)68)34(25)98-105(78,79)80)21-89-18-46(3)40(58)35(99-106(81,82)83)30(94-42(46)44(61)62)13-86-10-24-27(15-91-103(72,73)74)95-47(4,19-85-8)37(32(24)55)51-100(63,64)65/h23-42,51-52,54-58H,9-21H2,1-8H3,(H,50,53)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-8
InChIKeyQGKKKBYFYKEMAR-UHFFFAOYSA-F
XLogP-12.68
TPSA779.82 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds40
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.61
LogP ≤ 5-12.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 172641760
[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate
CID 58623519
(2S,4S)-4-hydroxy-6-[[(2R,4S)-4-hydroxy-6-methoxy-2-methyl-5-(sulfonatoamino)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxane-2-carboxylate
CID 58472143
(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid
CID 140619705
N-[(2R,4R,5R)-2-[[(3S,4R,6S)-5-amino-4-hydroxy-2,6-bis(hydroxymethyl)-3,6-dimethyloxan-3-yl]methoxymethyl]-5-[[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)-2,5-dimethyloxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 59189018
(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,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
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 139212265
[(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
[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate
CID 59657419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1C(COS(=O)(=O)[O-])OC(C)(COCC2(C)C(C(=O)[O-])OC(COCC3C(COS(=O)(=O)[O-])OC(C)(COCC4(C)C(C(=O)O)OC(COCC5C(COS(=O)(=O)[O-])OC(C)(COC)C(NS(=O)(=O)[O-])C5O)C(OS(=O)(=O)[O-])C4O)C(NS(=O)(=O)[O-])C3OS(=O)(=O)[O-])C(O)C2O)C(NC(C)=O)C1O.
What is the InChIKey of 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?
The InChIKey is QGKKKBYFYKEMAR-UHFFFAOYSA-F. The full InChI is InChI=1S/C49H87N3O47S7/c1-22(53)50-36-31(54)23(9-84-7)26(14-90-102(69,70)71)96-48(36,5)20-88-17-45(2)39(57)33(56)29(93-41(45)43(59)60)12-87-11-25-28(16-92-104(75,76)77)97-49(6,38(52-101(66,67)68)34(25)98-105(78,79)80)21-89-18-46(3)40(58)35(99-106(81,82)83)30(94-42(46)44(61)62)13-86-10-24-27(15-91-103(72,73)74)95-47(4,19-85-8)37(32(24)55)51-100(63,64)65/h23-42,51-52,54-58H,9-21H2,1-8H3,(H,50,53)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-8.
What are the key properties of 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?
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 has a molecular weight of 1686.61 g/mol, XLogP of -12.68, 40 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58991954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).