(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid

C19H34N2O41S9 — CID 88999899

IUPAC(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
SMILESC[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(COS(=O)(=O)O)[C@@H](OSOOO)[C@H](OSOOO)C3NSOOO)[C@@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)C1NSOOO
InChIInChI=1S/C19H34N2O41S9/c1-4-7(20-63-57-51-24)11(47-66-60-54-27)9(5(41-4)2-39-69(30,31)32)43-19-16(50-71(36,37)38)14(49-68-62-56-29)13(15(45-19)17(22)23)44-18-8(21-64-58-52-25)12(48-67-61-55-28)10(46-65-59-53-26)6(42-18)3-40-70(33,34)35/h4-16,18-21,24-29H,2-3H2,1H3,(H,22,23)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t4-,5?,6?,7?,8?,9-,10-,11+,12-,13+,14-,15?,16?,18-,19-/m1/s1
InChIKeyVHDQRZUSVDLQTG-DYCNHLCVSA-N
MW1235.06 g/mol
LogP-1.73
Rot. Bonds37

About (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid

(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid (PubChem CID 88999899) has the molecular formula C19H34N2O41S9 and a molecular weight of 1235.06 g/mol. Its IUPAC name is (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
PubChem CID88999899
Molecular FormulaC19H34N2O41S9
Molecular Weight1235.06 g/mol
Exact Mass1233.81
IUPAC Name(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
SMILESC[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(COS(=O)(=O)O)[C@@H](OSOOO)[C@H](OSOOO)C3NSOOO)[C@@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)C1NSOOO
InChIInChI=1S/C19H34N2O41S9/c1-4-7(20-63-57-51-24)11(47-66-60-54-27)9(5(41-4)2-39-69(30,31)32)43-19-16(50-71(36,37)38)14(49-68-62-56-29)13(15(45-19)17(22)23)44-18-8(21-64-58-52-25)12(48-67-61-55-28)10(46-65-59-53-26)6(42-18)3-40-70(33,34)35/h4-16,18-21,24-29H,2-3H2,1H3,(H,22,23)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t4-,5?,6?,7?,8?,9-,10-,11+,12-,13+,14-,15?,16?,18-,19-/m1/s1
InChIKeyVHDQRZUSVDLQTG-DYCNHLCVSA-N
XLogP-1.73
TPSA567.37 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds37
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.06
LogP ≤ 5-1.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-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,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 91123324
(3R,4S,6R)-3-[(2S,4R,5R)-3-amino-5-[(2R,5R,6R)-5-[(2R,5R,6R)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-3,4-dimethoxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6R)-6-methoxy-4-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59010944
(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59330682
6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 59229621
(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 11216619
(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 89059765
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59138409
[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate
CID 91560539
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
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
[(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
CID 90963914
3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
CID 53319094

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?
The IUPAC name of (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid (CID 88999899) is (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid is C[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(COS(=O)(=O)O)[C@@H](OSOOO)[C@H](OSOOO)C3NSOOO)[C@@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)C1NSOOO.
What is the InChIKey of (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?
The InChIKey is VHDQRZUSVDLQTG-DYCNHLCVSA-N. The full InChI is InChI=1S/C19H34N2O41S9/c1-4-7(20-63-57-51-24)11(47-66-60-54-27)9(5(41-4)2-39-69(30,31)32)43-19-16(50-71(36,37)38)14(49-68-62-56-29)13(15(45-19)17(22)23)44-18-8(21-64-58-52-25)12(48-67-61-55-28)10(46-65-59-53-26)6(42-18)3-40-70(33,34)35/h4-16,18-21,24-29H,2-3H2,1H3,(H,22,23)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t4-,5?,6?,7?,8?,9-,10-,11+,12-,13+,14-,15?,16?,18-,19-/m1/s1.
What are the key properties of (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid?
(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid has a molecular weight of 1235.06 g/mol, XLogP of -1.73, 37 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 88999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).