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

C36H64O10 — CID 90897571

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

methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate (PubChem CID 90897571) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate.

Molecular Properties

• Compound Name: methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
• PubChem CID: 90897571
• Molecular Formula: C36H64O10
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.45
• IUPAC Name: methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
• SMILES: CCC(C)CC(C)CC(C)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OC
• InChI: InChI=1S/C36H64O10/c1-12-19(2)13-20(3)14-25(8)34(46-36-33(42)32(41)31(40)28(18-37)45-36)26(9)16-23(6)29(38)21(4)15-22(5)30(39)24(7)17-27(10)35(43)44-11/h15-17,19-21,24-26,28-34,36-42H,12-14,18H2,1-11H3/t19?,20?,21?,24?,25?,26?,28?,29?,30?,31-,32+,33?,34?,36+/m1/s1
• InChIKey: SLOJTKQNQORYOU-YQYBVTMDSA-N
• XLogP: 3.91
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate (CID 90897571) is methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate.

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

The canonical SMILES for methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate is CCC(C)CC(C)CC(C)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OC.

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

The InChIKey is SLOJTKQNQORYOU-YQYBVTMDSA-N. The full InChI is InChI=1S/C36H64O10/c1-12-19(2)13-20(3)14-25(8)34(46-36-33(42)32(41)31(40)28(18-37)45-36)26(9)16-23(6)29(38)21(4)15-22(5)30(39)24(7)17-27(10)35(43)44-11/h15-17,19-21,24-26,28-34,36-42H,12-14,18H2,1-11H3/t19?,20?,21?,24?,25?,26?,28?,29?,30?,31-,32+,33?,34?,36+/m1/s1.

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

methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate has a molecular weight of 656.90 g/mol, XLogP of 3.91, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate is sourced from PubChem (CID 90897571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).