(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid

C30H47NO22 — CID 86289639

About (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 86289639) has the molecular formula C30H47NO22 and a molecular weight of 773.69 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 86289639
• Molecular Formula: C30H47NO22
• Molecular Weight: 773.69 g/mol
• Exact Mass: 773.26
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@H](O)[C@H]2OC(C)=O)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C30H47NO22/c1-7-14(36)17(39)23(52-28-19(41)21(47-10(4)34)15(37)8(2)45-28)29(46-7)51-22-18(40)24(48-11(5)35)30(53-25(22)26(42)43)50-20-13(31-9(3)33)27(44)49-12(6-32)16(20)38/h7-8,12-25,27-30,32,36-41,44H,6H2,1-5H3,(H,31,33)(H,42,43)/t7-,8-,12+,13+,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-,27+,28-,29+,30+/m0/s1
• InChIKey: RJCKAPFLVMTBQJ-LNUQUYENSA-N
• XLogP: -6.32
• TPSA: 345.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.69
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 86289639) is (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@H](O)[C@H]2OC(C)=O)[C@@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is RJCKAPFLVMTBQJ-LNUQUYENSA-N. The full InChI is InChI=1S/C30H47NO22/c1-7-14(36)17(39)23(52-28-19(41)21(47-10(4)34)15(37)8(2)45-28)29(46-7)51-22-18(40)24(48-11(5)35)30(53-25(22)26(42)43)50-20-13(31-9(3)33)27(44)49-12(6-32)16(20)38/h7-8,12-25,27-30,32,36-41,44H,6H2,1-5H3,(H,31,33)(H,42,43)/t7-,8-,12+,13+,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-,27+,28-,29+,30+/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 773.69 g/mol, XLogP of -6.32, 11 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetyloxy-3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 86289639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).