(3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C38H62N2O25S2 — CID 88533275

About (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 88533275) has the molecular formula C38H62N2O25S2 and a molecular weight of 1011.04 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 88533275
• Molecular Formula: C38H62N2O25S2
• Molecular Weight: 1011.04 g/mol
• Exact Mass: 1010.31
• IUPAC Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CNC1[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@H](OCCCCCN)C(C)[C@H]3O)C(O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2O)[C@@H]1O
• InChI: InChI=1S/C38H62N2O25S2/c1-17-23(41)29(20(15-57-66(49,50)51)60-35(17)55-13-9-5-8-12-39)62-37-27(45)26(44)32(33(65-37)34(47)48)64-36-22(40-3)25(43)30(21(61-36)16-58-67(52,53)54)63-38-28(46)31(24(42)18(2)59-38)56-14-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20-33,35-38,40-46H,5,8-9,12-16,39H2,1-3H3,(H,47,48)(H,49,50,51)(H,52,53,54)/t17?,18?,20?,21?,22?,23-,24-,25-,26-,27?,28?,29-,30-,31-,32+,33?,35+,36-,37-,38+/m1/s1
• InChIKey: LNFSVCBIHYQZAD-LNYHKQMMSA-N
• XLogP: -4.09
• TPSA: 407.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.04
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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 (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 88533275) is (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CNC1[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@H](OCCCCCN)C(C)[C@H]3O)C(O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2O)[C@@H]1O.

What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is LNFSVCBIHYQZAD-LNYHKQMMSA-N. The full InChI is InChI=1S/C38H62N2O25S2/c1-17-23(41)29(20(15-57-66(49,50)51)60-35(17)55-13-9-5-8-12-39)62-37-27(45)26(44)32(33(65-37)34(47)48)64-36-22(40-3)25(43)30(21(61-36)16-58-67(52,53)54)63-38-28(46)31(24(42)18(2)59-38)56-14-19-10-6-4-7-11-19/h4,6-7,10-11,17-18,20-33,35-38,40-46H,5,8-9,12-16,39H2,1-3H3,(H,47,48)(H,49,50,51)(H,52,53,54)/t17?,18?,20?,21?,22?,23-,24-,25-,26-,27?,28?,29-,30-,31-,32+,33?,35+,36-,37-,38+/m1/s1.

What are the key properties of (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1011.04 g/mol, XLogP of -4.09, 23 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(3S,4R,6S)-6-(5-aminopentoxy)-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-5-[(2S,4R,5R)-3,5-dihydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 88533275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).