(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid

C32H56O14 — CID 170458304

About (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid

(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid (PubChem CID 170458304) has the molecular formula C32H56O14 and a molecular weight of 664.79 g/mol. Its IUPAC name is (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid.

Molecular Properties

• Compound Name: (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
• PubChem CID: 170458304
• Molecular Formula: C32H56O14
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.37
• IUPAC Name: (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
• SMILES: CC(=O)OCC1OC(OC(C)CCCCCC/C=C\CCCCCCCC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C32H56O14/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)26(38)23(45-32)19-42-21(2)34)46-31-29(41)27(39)25(37)22(18-33)44-31/h3-4,20,22-23,25-33,37-41H,5-19H2,1-2H3,(H,35,36)/b4-3-
• InChIKey: MFYITBJVALAVJO-ARJAWSKDSA-N
• XLogP: 1.30
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	1.30
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 (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid?

The IUPAC name of (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid (CID 170458304) is (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid.

What is the SMILES notation for (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid?

The canonical SMILES for (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid is CC(=O)OCC1OC(OC(C)CCCCCC/C=C\CCCCCCCC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid?

The InChIKey is MFYITBJVALAVJO-ARJAWSKDSA-N. The full InChI is InChI=1S/C32H56O14/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)26(38)23(45-32)19-42-21(2)34)46-31-29(41)27(39)25(37)22(18-33)44-31/h3-4,20,22-23,25-33,37-41H,5-19H2,1-2H3,(H,35,36)/b4-3-.

What are the key properties of (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid?

(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid has a molecular weight of 664.79 g/mol, XLogP of 1.30, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid is sourced from PubChem (CID 170458304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).