(3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C35H59NO24 — CID 118439276

About (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118439276) has the molecular formula C35H59NO24 and a molecular weight of 877.84 g/mol. Its IUPAC name is (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 118439276
• Molecular Formula: C35H59NO24
• Molecular Weight: 877.84 g/mol
• Exact Mass: 877.34
• IUPAC Name: (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCO[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)C(O)C3O)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C35H59NO24/c1-6-7-51-34-27(20(44)16(40)10(3)53-34)58-31-14(36-12(5)38)25(18(42)13(8-37)55-31)56-33-24(48)22(46)26(29(60-33)30(49)50)57-35-28(21(45)17(41)11(4)54-35)59-32-23(47)19(43)15(39)9(2)52-32/h9-11,13-29,31-35,37,39-48H,6-8H2,1-5H3,(H,36,38)(H,49,50)/t9-,10?,11-,13?,14?,15-,16-,17-,18-,19?,20-,21?,22+,23?,24?,25+,26+,27?,28?,29?,31-,32-,33+,34+,35-/m0/s1
• InChIKey: MWEILOGRVCKCTR-UQGCTIPSSA-N
• XLogP: -7.17
• TPSA: 381.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.84
LogP ≤ 5	-7.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 118439276) is (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CCCO[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)C(O)C3O)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is MWEILOGRVCKCTR-UQGCTIPSSA-N. The full InChI is InChI=1S/C35H59NO24/c1-6-7-51-34-27(20(44)16(40)10(3)53-34)58-31-14(36-12(5)38)25(18(42)13(8-37)55-31)56-33-24(48)22(46)26(29(60-33)30(49)50)57-35-28(21(45)17(41)11(4)54-35)59-32-23(47)19(43)15(39)9(2)52-32/h9-11,13-29,31-35,37,39-48H,6-8H2,1-5H3,(H,36,38)(H,49,50)/t9-,10?,11-,13?,14?,15-,16-,17-,18-,19?,20-,21?,22+,23?,24?,25+,26+,27?,28?,29?,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 877.84 g/mol, XLogP of -7.17, 14 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).