(2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C36H52O58S8 — CID 132571258

About (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 132571258) has the molecular formula C36H52O58S8 and a molecular weight of 1669.29 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 132571258
• Molecular Formula: C36H52O58S8
• Molecular Weight: 1669.29 g/mol
• Exact Mass: 1667.89
• IUPAC Name: (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O[C@@H]6COS(=O)(=O)O)O[C@@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)OS(=O)(=O)O)O1
• InChI: InChI=1S/C36H52O58S8/c37-4-1-5(27(44)45)79-33(14(4)89-97(58,59)60)85-19-13(43)23(93-101(70,71)72)36(88-26(19)31(51)94-102(73,74)75)84-18-12(42)22(92-100(67,68)69)35(87-25(18)29(48)49)82-16-7(3-77-96(55,56)57)80-34(21(11(16)41)91-99(64,65)66)83-17-8(38)9(39)32(86-24(17)28(46)47)81-15-6(2-76-95(52,53)54)78-30(50)20(10(15)40)90-98(61,62)63/h1,4,6-26,30,32-43,50H,2-3H2,(H,44,45)(H,46,47)(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/t4-,6+,7+,8+,9+,10-,11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-,30+,32+,33-,34-,35+,36+/m0/s1
• InChIKey: FZIYZNVORFHQGQ-OUHJNEAGSA-N
• XLogP: -14.53
• TPSA: 901.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 47
• Rotatable Bonds: 31
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.29
LogP ≤ 5	-14.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 132571258) is (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O[C@@H]6COS(=O)(=O)O)O[C@@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2C(=O)OS(=O)(=O)O)O1.

What is the InChIKey of (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is FZIYZNVORFHQGQ-OUHJNEAGSA-N. The full InChI is InChI=1S/C36H52O58S8/c37-4-1-5(27(44)45)79-33(14(4)89-97(58,59)60)85-19-13(43)23(93-101(70,71)72)36(88-26(19)31(51)94-102(73,74)75)84-18-12(42)22(92-100(67,68)69)35(87-25(18)29(48)49)82-16-7(3-77-96(55,56)57)80-34(21(11(16)41)91-99(64,65)66)83-17-8(38)9(39)32(86-24(17)28(46)47)81-15-6(2-76-95(52,53)54)78-30(50)20(10(15)40)90-98(61,62)63/h1,4,6-26,30,32-43,50H,2-3H2,(H,44,45)(H,46,47)(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/t4-,6+,7+,8+,9+,10-,11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-,30+,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1669.29 g/mol, XLogP of -14.53, 31 rotatable bonds, 19 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-sulfooxy-2-sulfooxycarbonyloxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 132571258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).