(3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C18H31NO15S — CID 167583416

About (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 167583416) has the molecular formula C18H31NO15S and a molecular weight of 533.51 g/mol. Its IUPAC name is (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• PubChem CID: 167583416
• Molecular Formula: C18H31NO15S
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.14
• IUPAC Name: (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@@H]1OC(COS(=O)(=O)O)[C@H](O)[C@H](COC[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C18H31NO15S/c1-7(20)19-11-8(12(21)10(34-18(11)30-3)6-32-35(26,27)28)4-31-5-9-13(22)14(23)15(29-2)16(33-9)17(24)25/h8-16,18,21-23H,4-6H2,1-3H3,(H,19,20)(H,24,25)(H,26,27,28)/t8-,9+,10?,11?,12-,13?,14-,15+,16?,18-/m1/s1
• InChIKey: HMDNFRUCYJDMQC-BMHGBWOJSA-N
• XLogP: -3.74
• TPSA: 236.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 167583416) is (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@@H]1OC(COS(=O)(=O)O)[C@H](O)[C@H](COC[C@@H]2OC(C(=O)O)[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.

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

The InChIKey is HMDNFRUCYJDMQC-BMHGBWOJSA-N. The full InChI is InChI=1S/C18H31NO15S/c1-7(20)19-11-8(12(21)10(34-18(11)30-3)6-32-35(26,27)28)4-31-5-9-13(22)14(23)15(29-2)16(33-9)17(24)25/h8-16,18,21-23H,4-6H2,1-3H3,(H,19,20)(H,24,25)(H,26,27,28)/t8-,9+,10?,11?,12-,13?,14-,15+,16?,18-/m1/s1.

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

(3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 533.51 g/mol, XLogP of -3.74, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 167583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).