(2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C32H58N2O21S — CID 100919125

About (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 100919125) has the molecular formula C32H58N2O21S and a molecular weight of 838.88 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 100919125
• Molecular Formula: C32H58N2O21S
• Molecular Weight: 838.88 g/mol
• Exact Mass: 838.33
• IUPAC Name: (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NS(C)(=O)=O
• InChI: InChI=1S/C32H58N2O21S/c1-49-19(40)9-7-5-3-4-6-8-10-50-29-21(34-56(2,47)48)27(23(42)17(13-36)51-29)53-30-25(44)28(24(43)18(14-37)52-30)55-32(31(45)46)11-15(38)20(33)26(54-32)22(41)16(39)12-35/h15-18,20-30,34-39,41-44H,3-14,33H2,1-2H3,(H,45,46)/t15-,16+,17+,18+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30-,32-/m0/s1
• InChIKey: RRMAXXINCWTPJP-ZUKYKVTBSA-N
• XLogP: -5.92
• TPSA: 373.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.88
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 100919125) is (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NS(C)(=O)=O.

What is the InChIKey of (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is RRMAXXINCWTPJP-ZUKYKVTBSA-N. The full InChI is InChI=1S/C32H58N2O21S/c1-49-19(40)9-7-5-3-4-6-8-10-50-29-21(34-56(2,47)48)27(23(42)17(13-36)51-29)53-30-25(44)28(24(43)18(14-37)52-30)55-32(31(45)46)11-15(38)20(33)26(54-32)22(41)16(39)12-35/h15-18,20-30,34-39,41-44H,3-14,33H2,1-2H3,(H,45,46)/t15-,16+,17+,18+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30-,32-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 838.88 g/mol, XLogP of -5.92, 22 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 100919125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).