(5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane — IUPAC name, SMILES, InChIKey & properties

Name: (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane

(5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane (PubChem CID 160930737) has the molecular formula C39H69NO28 and a molecular weight of 999.96 g/mol. Its IUPAC name is (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name	(5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
PubChem CID	160930737
Molecular Formula	C39H69NO28
Molecular Weight	999.96 g/mol
Exact Mass	999.40
IUPAC Name	(5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
SMILES	C.CCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](OC3(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1NC(C)=O
InChI	InChI=1S/C38H65NO28.CH4/c1-4-58-33-19(39-12(3)44)23(50)31(18(63-33)10-59-34-27(54)25(52)30(17(9-43)62-34)64-35-26(53)24(51)21(48)15(7-41)60-35)65-36-28(55)32(22(49)16(8-42)61-36)67-38(37(56)57)5-13(45)11(2)29(66-38)20(47)14(46)6-40;/h11,13-36,40-43,45-55H,4-10H2,1-3H3,(H,39,44)(H,56,57);1H4/t11-,13?,14-,15?,16?,17?,18?,19?,20-,21+,22+,23-,24+,25-,26?,27?,28?,29-,30-,31-,32+,33-,34-,35+,36+,38?;/m1./s1
InChIKey	STFQYPUOUHYETA-KWPPFKGHSA-N
XLogP	-9.62
TPSA	462.15 Å²
H-Bond Donors	17
H-Bond Acceptors	27
Rotatable Bonds	19
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.96
LogP ≤ 5	-9.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Analyze (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane 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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

The IUPAC name of (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane (CID 160930737) is (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane.

What is the SMILES notation for (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

The canonical SMILES for (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is C.CCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](OC3(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1NC(C)=O.

What is the InChIKey of (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

The InChIKey is STFQYPUOUHYETA-KWPPFKGHSA-N. The full InChI is InChI=1S/C38H65NO28.CH4/c1-4-58-33-19(39-12(3)44)23(50)31(18(63-33)10-59-34-27(54)25(52)30(17(9-43)62-34)64-35-26(53)24(51)21(48)15(7-41)60-35)65-36-28(55)32(22(49)16(8-42)61-36)67-38(37(56)57)5-13(45)11(2)29(66-38)20(47)14(46)6-40;/h11,13-36,40-43,45-55H,4-10H2,1-3H3,(H,39,44)(H,56,57);1H4/t11-,13?,14-,15?,16?,17?,18?,19?,20-,21+,22+,23-,24+,25-,26?,27?,28?,29-,30-,31-,32+,33-,34-,35+,36+,38?;/m1./s1.

What are the key properties of (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane?

Where does this data come from?

All data for (5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane is sourced from PubChem (CID 160930737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).