(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C35H50N2O45S7 — CID 132521095

About (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 132521095) has the molecular formula C35H50N2O45S7 and a molecular weight of 1443.22 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 132521095
• Molecular Formula: C35H50N2O45S7
• Molecular Weight: 1443.22 g/mol
• Exact Mass: 1441.97
• IUPAC Name: (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: COc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]5O[C@H](C(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]5OS(=O)(=O)O)[C@H]4NC(C)=O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H]2NC(C)=O)cc1
• InChI: InChI=1S/C35H50N2O45S7/c1-10(38)36-16-22(20(78-85(52,53)54)14(8-68-83(46,47)48)71-32(16)70-13-6-4-12(67-3)5-7-13)73-34-26(81-88(61,62)63)18(40)24(28(76-34)30(42)43)75-33-17(37-11(2)39)23(21(79-86(55,56)57)15(72-33)9-69-84(49,50)51)74-35-27(82-89(64,65)66)19(41)25(80-87(58,59)60)29(77-35)31(44)45/h4-7,14-29,32-35,40-41H,8-9H2,1-3H3,(H,36,38)(H,37,39)(H,42,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27+,28+,29+,32-,33+,34-,35-/m1/s1
• InChIKey: UQPDDIZOHDUSRL-JRIYDJEOSA-N
• XLogP: -8.39
• TPSA: 701.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.22
LogP ≤ 5	-8.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 132521095) is (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is COc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]5O[C@H](C(=O)O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]5OS(=O)(=O)O)[C@H]4NC(C)=O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H]2NC(C)=O)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is UQPDDIZOHDUSRL-JRIYDJEOSA-N. The full InChI is InChI=1S/C35H50N2O45S7/c1-10(38)36-16-22(20(78-85(52,53)54)14(8-68-83(46,47)48)71-32(16)70-13-6-4-12(67-3)5-7-13)73-34-26(81-88(61,62)63)18(40)24(28(76-34)30(42)43)75-33-17(37-11(2)39)23(21(79-86(55,56)57)15(72-33)9-69-84(49,50)51)74-35-27(82-89(64,65)66)19(41)25(80-87(58,59)60)29(77-35)31(44)45/h4-7,14-29,32-35,40-41H,8-9H2,1-3H3,(H,36,38)(H,37,39)(H,42,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27+,28+,29+,32-,33+,34-,35-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1443.22 g/mol, XLogP of -8.39, 29 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 132521095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).