(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid

C32H54O14 — CID 177427736

About (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid

(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid (PubChem CID 177427736) has the molecular formula C32H54O14 and a molecular weight of 662.77 g/mol. Its IUPAC name is (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
• PubChem CID: 177427736
• Molecular Formula: C32H54O14
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.35
• IUPAC Name: (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCC/C=C\C/C=C\CCCCCCCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H54O14/c1-20(16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(35)36)43-32-30(28(40)25(37)22(18-33)44-32)46-31-29(41)27(39)26(38)23(45-31)19-42-21(2)34/h3-4,8,10,20,22-23,25-33,37-41H,5-7,9,11-19H2,1-2H3,(H,35,36)/b4-3-,10-8-/t20?,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1
• InChIKey: MQYOUUUXBVHALW-RRJZWQSVSA-N
• XLogP: 1.07
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid (CID 177427736) is (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCC/C=C\C/C=C\CCCCCCCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?

The InChIKey is MQYOUUUXBVHALW-RRJZWQSVSA-N. The full InChI is InChI=1S/C32H54O14/c1-20(16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(35)36)43-32-30(28(40)25(37)22(18-33)44-32)46-31-29(41)27(39)26(38)23(45-31)19-42-21(2)34/h3-4,8,10,20,22-23,25-33,37-41H,5-7,9,11-19H2,1-2H3,(H,35,36)/b4-3-,10-8-/t20?,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1.

What are the key properties of (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?

(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid has a molecular weight of 662.77 g/mol, XLogP of 1.07, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 177427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).