(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate

C37H56N2O40S5 — CID 174912444

About (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate

(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate (PubChem CID 174912444) has the molecular formula C37H56N2O40S5 and a molecular weight of 1329.16 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate
• PubChem CID: 174912444
• Molecular Formula: C37H56N2O40S5
• Molecular Weight: 1329.16 g/mol
• Exact Mass: 1328.10
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](COS(=O)(=O)O)O[C@H]1O.CCCCOC(=O)c1ccc(O)cc1
• InChI: InChI=1S/C26H42N2O37S5.C11H14O3/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4-7,12H,2-3,8H2,1H3/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19-,20+,23-,24+,25+,26-;/m1./s1
• InChIKey: IPYNGDHDOAAADN-QWXGYXIFSA-N
• XLogP: -8.36
• TPSA: 657.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.16
LogP ≤ 5	-8.36
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate (CID 174912444) is (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](COS(=O)(=O)O)O[C@H]1O.CCCCOC(=O)c1ccc(O)cc1.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate?

The InChIKey is IPYNGDHDOAAADN-QWXGYXIFSA-N. The full InChI is InChI=1S/C26H42N2O37S5.C11H14O3/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4-7,12H,2-3,8H2,1H3/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19-,20+,23-,24+,25+,26-;/m1./s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate?

(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate has a molecular weight of 1329.16 g/mol, XLogP of -8.36, 25 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;butyl 4-hydroxybenzoate is sourced from PubChem (CID 174912444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).