(3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C32H52N2O23 — CID 123775297

About (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 123775297) has the molecular formula C32H52N2O23 and a molecular weight of 832.76 g/mol. Its IUPAC name is (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 123775297
• Molecular Formula: C32H52N2O23
• Molecular Weight: 832.76 g/mol
• Exact Mass: 832.30
• IUPAC Name: (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(CO[C@@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)[C@H](O)C(CO)O[C@H]1COC[C@@H]1C(C(=O)O)O[C@@H](OC[C@H]2C(NC(C)=O)[C@H](O)OC(CO)[C@H]2O)C(O)[C@@H]1O
• InChI: InChI=1S/C32H52N2O23/c1-9(37)33-17-11(6-52-32-25(45)22(42)23(43)27(57-32)29(48)49)19(39)14(3-35)54-16(17)8-51-5-13-21(41)24(44)31(56-26(13)28(46)47)53-7-12-18(34-10(2)38)30(50)55-15(4-36)20(12)40/h11-27,30-32,35-36,39-45,50H,3-8H2,1-2H3,(H,33,37)(H,34,38)(H,46,47)(H,48,49)/t11?,12-,13-,14?,15?,16-,17?,18?,19-,20-,21+,22+,23-,24?,25?,26?,27?,30+,31+,32+/m0/s1
• InChIKey: FMERIRFRGJKCTP-GSFBFONBSA-N
• XLogP: -8.49
• TPSA: 399.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.76
LogP ≤ 5	-8.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 123775297) is (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)NC1C(CO[C@@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)[C@H](O)C(CO)O[C@H]1COC[C@@H]1C(C(=O)O)O[C@@H](OC[C@H]2C(NC(C)=O)[C@H](O)OC(CO)[C@H]2O)C(O)[C@@H]1O.

What is the InChIKey of (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is FMERIRFRGJKCTP-GSFBFONBSA-N. The full InChI is InChI=1S/C32H52N2O23/c1-9(37)33-17-11(6-52-32-25(45)22(42)23(43)27(57-32)29(48)49)19(39)14(3-35)54-16(17)8-51-5-13-21(41)24(44)31(56-26(13)28(46)47)53-7-12-18(34-10(2)38)30(50)55-15(4-36)20(12)40/h11-27,30-32,35-36,39-45,50H,3-8H2,1-2H3,(H,33,37)(H,34,38)(H,46,47)(H,48,49)/t11?,12-,13-,14?,15?,16-,17?,18?,19-,20-,21+,22+,23-,24?,25?,26?,27?,30+,31+,32+/m0/s1.

What are the key properties of (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

(3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 832.76 g/mol, XLogP of -8.49, 16 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 123775297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).