(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C25H36O12 — CID 171320171

About (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 171320171) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 171320171
• Molecular Formula: C25H36O12
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.22
• IUPAC Name: (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OCC=CC#CC#CC=CCCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1
• InChIKey: DJUIHAHXAHDXGQ-POWBYNEPSA-N
• XLogP: -3.09
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 171320171) is (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OCC=CC#CC#CC=CCCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is DJUIHAHXAHDXGQ-POWBYNEPSA-N. The full InChI is InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1.

What are the key properties of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 528.55 g/mol, XLogP of -3.09, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 171320171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).