(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C32H53N3O47S7 — CID 10329155

About (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 10329155) has the molecular formula C32H53N3O47S7 and a molecular weight of 1456.22 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 10329155
• Molecular Formula: C32H53N3O47S7
• Molecular Weight: 1456.22 g/mol
• Exact Mass: 1454.99
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)C(O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NC=O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C32H53N3O47S7/c1-68-28-10(34-83(47,48)49)14(39)18(7(73-28)3-70-86(56,57)58)75-32-23(82-89(65,66)67)17(42)22(25(80-32)27(45)46)78-30-11(35-84(50,51)52)20(81-88(62,63)64)19(8(74-30)4-71-87(59,60)61)76-31-16(41)15(40)21(24(79-31)26(43)44)77-29-9(33-5-36)13(38)12(37)6(72-29)2-69-85(53,54)55/h5-25,28-32,34-35,37-42H,2-4H2,1H3,(H,33,36)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21+,22?,23-,24+,25-,28+,29-,30-,31-,32-/m1/s1
• InChIKey: ZIKOKRHGGZRMKQ-LAFBWIIDSA-N
• XLogP: -13.40
• TPSA: 768.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.22
LogP ≤ 5	-13.40
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 10329155) is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)C(O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NC=O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ZIKOKRHGGZRMKQ-LAFBWIIDSA-N. The full InChI is InChI=1S/C32H53N3O47S7/c1-68-28-10(34-83(47,48)49)14(39)18(7(73-28)3-70-86(56,57)58)75-32-23(82-89(65,66)67)17(42)22(25(80-32)27(45)46)78-30-11(35-84(50,51)52)20(81-88(62,63)64)19(8(74-30)4-71-87(59,60)61)76-31-16(41)15(40)21(24(79-31)26(43)44)77-29-9(33-5-36)13(38)12(37)6(72-29)2-69-85(53,54)55/h5-25,28-32,34-35,37-42H,2-4H2,1H3,(H,33,36)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21+,22?,23-,24+,25-,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1456.22 g/mol, XLogP of -13.40, 30 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10329155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).