(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

C20H37NO13S3 — CID 126707679

IUPAC(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](N(CCCSCCS)OC)C(O)C(O[C@@H]2OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)C2O)[C@H]1C
InChIInChI=1S/C20H37NO13S3/c1-4-11-10(2)15(13(23)18(31-11)21(30-3)6-5-8-36-9-7-35)32-20-14(24)16(34-37(27,28)29)12(22)17(33-20)19(25)26/h10-18,20,22-24,35H,4-9H2,1-3H3,(H,25,26)(H,27,28,29)/t10-,11?,12-,13?,14?,15?,16?,17?,18+,20+/m0/s1
InChIKeyLBCUIFSZWROUQI-LDGUYYGSSA-N
MW595.71 g/mol
LogP-0.86
Rot. Bonds14

About (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 126707679) has the molecular formula C20H37NO13S3 and a molecular weight of 595.71 g/mol. Its IUPAC name is (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
PubChem CID126707679
Molecular FormulaC20H37NO13S3
Molecular Weight595.71 g/mol
Exact Mass595.14
IUPAC Name(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](N(CCCSCCS)OC)C(O)C(O[C@@H]2OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)C2O)[C@H]1C
InChIInChI=1S/C20H37NO13S3/c1-4-11-10(2)15(13(23)18(31-11)21(30-3)6-5-8-36-9-7-35)32-20-14(24)16(34-37(27,28)29)12(22)17(33-20)19(25)26/h10-18,20,22-24,35H,4-9H2,1-3H3,(H,25,26)(H,27,28,29)/t10-,11?,12-,13?,14?,15?,16?,17?,18+,20+/m0/s1
InChIKeyLBCUIFSZWROUQI-LDGUYYGSSA-N
XLogP-0.86
TPSA201.75 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid
CID 126707684
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
CID 146017032
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 118439779
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 10508440
(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
CID 175717862
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618380
(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(1R,2S,4R,5S,6R)-2-hydroxy-7-sulfo-4-(sulfooxymethyl)-3-oxa-7-azabicyclo[4.1.0]heptan-5-yl]oxy]-4,5-disulfooxyoxane-2-carboxylic acid
CID 10394564
(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 158475868
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 11071499

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 126707679) is (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is CCC1O[C@@H](N(CCCSCCS)OC)C(O)C(O[C@@H]2OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)C2O)[C@H]1C.
What is the InChIKey of (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
The InChIKey is LBCUIFSZWROUQI-LDGUYYGSSA-N. The full InChI is InChI=1S/C20H37NO13S3/c1-4-11-10(2)15(13(23)18(31-11)21(30-3)6-5-8-36-9-7-35)32-20-14(24)16(34-37(27,28)29)12(22)17(33-20)19(25)26/h10-18,20,22-24,35H,4-9H2,1-3H3,(H,25,26)(H,27,28,29)/t10-,11?,12-,13?,14?,15?,16?,17?,18+,20+/m0/s1.
What are the key properties of (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?
(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 595.71 g/mol, XLogP of -0.86, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 126707679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).