2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate

C40H72O14 — CID 59904344

About 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate

2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate (PubChem CID 59904344) has the molecular formula C40H72O14 and a molecular weight of 777.00 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate.

Molecular Properties

• Compound Name: 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
• PubChem CID: 59904344
• Molecular Formula: C40H72O14
• Molecular Weight: 777.00 g/mol
• Exact Mass: 776.49
• IUPAC Name: 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
• SMILES: CCC(C)CC(C)CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OCC(O)C(O)C(O)CO
• InChI: InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3
• InChIKey: PQKVMUDGLBZIJJ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 247.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.00
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate?

The IUPAC name of 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate (CID 59904344) is 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate.

What is the SMILES notation for 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate?

The canonical SMILES for 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate is CCC(C)CC(C)CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OCC(O)C(O)C(O)CO.

What is the InChIKey of 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate?

The InChIKey is PQKVMUDGLBZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3.

What are the key properties of 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate?

2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate has a molecular weight of 777.00 g/mol, XLogP of 1.36, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrahydroxypentyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate is sourced from PubChem (CID 59904344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).