(2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C46H77NO35 — CID 162038109

About (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 162038109) has the molecular formula C46H77NO35 and a molecular weight of 1204.09 g/mol. Its IUPAC name is (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 162038109
• Molecular Formula: C46H77NO35
• Molecular Weight: 1204.09 g/mol
• Exact Mass: 1203.43
• IUPAC Name: (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O[C@]2(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O2)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O2)C1O
• InChI: InChI=1S/C46H77NO35/c1-12-15(55)4-45(43(68)69,79-32(12)24(59)17(57)6-48)81-37-27(62)20(9-51)74-41(30(37)65)78-36-23(47-14(3)54)40(73-19(8-50)26(36)61)77-35-22(11-53)75-42(76-34-21(10-52)72-39(67)29(64)28(34)63)31(66)38(35)82-46(44(70)71)5-16(56)13(2)33(80-46)25(60)18(58)7-49/h12-13,15-42,48-53,55-67H,4-11H2,1-3H3,(H,47,54)(H,68,69)(H,70,71)/t12-,13-,15?,16?,17-,18-,19?,20?,21?,22?,23?,24-,25-,26+,27+,28-,29?,30?,31?,32-,33-,34-,35+,36-,37+,38-,39?,40+,41+,42+,45+,46+/m1/s1
• InChIKey: YMNNIPHIXYGBBQ-NGZZJFFNSA-N
• XLogP: -12.99
• TPSA: 589.60 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.09
LogP ≤ 5	-12.99
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 162038109) is (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O[C@]2(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O2)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)CC(O)[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O2)C1O.

What is the InChIKey of (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is YMNNIPHIXYGBBQ-NGZZJFFNSA-N. The full InChI is InChI=1S/C46H77NO35/c1-12-15(55)4-45(43(68)69,79-32(12)24(59)17(57)6-48)81-37-27(62)20(9-51)74-41(30(37)65)78-36-23(47-14(3)54)40(73-19(8-50)26(36)61)77-35-22(11-53)75-42(76-34-21(10-52)72-39(67)29(64)28(34)63)31(66)38(35)82-46(44(70)71)5-16(56)13(2)33(80-46)25(60)18(58)7-49/h12-13,15-42,48-53,55-67H,4-11H2,1-3H3,(H,47,54)(H,68,69)(H,70,71)/t12-,13-,15?,16?,17-,18-,19?,20?,21?,22?,23?,24-,25-,26+,27+,28-,29?,30?,31?,32-,33-,34-,35+,36-,37+,38-,39?,40+,41+,42+,45+,46+/m1/s1.

What are the key properties of (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1204.09 g/mol, XLogP of -12.99, 23 rotatable bonds, 22 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162038109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).