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

C30H51N3O46S7 — CID 91859547

About (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91859547) has the molecular formula C30H51N3O46S7 and a molecular weight of 1414.18 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91859547
• Molecular Formula: C30H51N3O46S7
• Molecular Weight: 1414.18 g/mol
• Exact Mass: 1412.98
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)C(O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C30H51N3O46S7/c34-10-4(1-67-83(55,56)57)71-27(8(11(10)35)32-81(49,50)51)75-20-14(38)16(40)30(78-22(20)24(41)42)74-18-6(3-69-85(61,62)63)72-28(9(33-82(52,53)54)19(18)79-86(64,65)66)76-21-13(37)15(39)29(77-23(21)25(43)44)73-17-5(2-68-84(58,59)60)70-26(45)7(12(17)36)31-80(46,47)48/h4-23,26-40,45H,1-3H2,(H,41,42)(H,43,44)(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)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14?,15-,16-,17-,18-,19-,20+,21+,22+,23-,26?,27-,28-,29-,30-/m1/s1
• InChIKey: WBJIFWRYARATNI-BRXJNKJOSA-N
• XLogP: -14.23
• TPSA: 773.11 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.18
LogP ≤ 5	-14.23
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 91859547) is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)C(O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is WBJIFWRYARATNI-BRXJNKJOSA-N. The full InChI is InChI=1S/C30H51N3O46S7/c34-10-4(1-67-83(55,56)57)71-27(8(11(10)35)32-81(49,50)51)75-20-14(38)16(40)30(78-22(20)24(41)42)74-18-6(3-69-85(61,62)63)72-28(9(33-82(52,53)54)19(18)79-86(64,65)66)76-21-13(37)15(39)29(77-23(21)25(43)44)73-17-5(2-68-84(58,59)60)70-26(45)7(12(17)36)31-80(46,47)48/h4-23,26-40,45H,1-3H2,(H,41,42)(H,43,44)(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)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14?,15-,16-,17-,18-,19-,20+,21+,22+,23-,26?,27-,28-,29-,30-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1414.18 g/mol, XLogP of -14.23, 27 rotatable bonds, 20 hydrogen bond donors, and 37 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,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91859547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).