(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid

C18H33NO18S3 — CID 59064324

About (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid

(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid (PubChem CID 59064324) has the molecular formula C18H33NO18S3 and a molecular weight of 647.65 g/mol. Its IUPAC name is (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid
• PubChem CID: 59064324
• Molecular Formula: C18H33NO18S3
• Molecular Weight: 647.65 g/mol
• Exact Mass: 647.09
• IUPAC Name: (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid
• SMILES: CC1[C@H](COC[C@H]2C(COS(=O)(=O)O)O[C@@H](CO)C(NS(=O)(=O)O)[C@H]2OS(=O)(=O)O)OC(C(=O)O)[C@H](CO)[C@@H]1C
• InChI: InChI=1S/C18H33NO18S3/c1-8-9(2)13(36-17(18(22)23)10(8)3-20)6-33-5-11-14(7-34-39(27,28)29)35-12(4-21)15(19-38(24,25)26)16(11)37-40(30,31)32/h8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t8-,9?,10-,11+,12+,13+,14?,15?,16+,17?/m1/s1
• InChIKey: PRZQCNDHYUHVJI-WNPSIHBNSA-N
• XLogP: -3.12
• TPSA: 299.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid (CID 59064324) is (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid is CC1[C@H](COC[C@H]2C(COS(=O)(=O)O)O[C@@H](CO)C(NS(=O)(=O)O)[C@H]2OS(=O)(=O)O)OC(C(=O)O)[C@H](CO)[C@@H]1C.

What is the InChIKey of (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid?

The InChIKey is PRZQCNDHYUHVJI-WNPSIHBNSA-N. The full InChI is InChI=1S/C18H33NO18S3/c1-8-9(2)13(36-17(18(22)23)10(8)3-20)6-33-5-11-14(7-34-39(27,28)29)35-12(4-21)15(19-38(24,25)26)16(11)37-40(30,31)32/h8-17,19-21H,3-7H2,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t8-,9?,10-,11+,12+,13+,14?,15?,16+,17?/m1/s1.

What are the key properties of (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid?

(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid has a molecular weight of 647.65 g/mol, XLogP of -3.12, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59064324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).