methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate

C33H52O4 — CID 150190278

About methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate

methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate (PubChem CID 150190278) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate.

Molecular Properties

• Compound Name: methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
• PubChem CID: 150190278
• Molecular Formula: C33H52O4
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.39
• IUPAC Name: methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
• SMILES: CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C33H52O4/c1-3-4-21-26-31(34)28-23-19-20-24-29-32(35)27-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-30-33(36)37-2/h4,11,13,17,19-22,24,29,31-32,34-35H,3,5-10,12,14-16,18,25-27,30H2,1-2H3/b13-11-,20-19+,21-4-,22-17-,29-24+/t31-,32+/m0/s1
• InChIKey: FNHFDQBPQBRKQD-RXEIBMLUSA-N
• XLogP: 7.93
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate?

The IUPAC name of methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate (CID 150190278) is methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate.

What is the SMILES notation for methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate?

The canonical SMILES for methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate is CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC.

What is the InChIKey of methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate?

The InChIKey is FNHFDQBPQBRKQD-RXEIBMLUSA-N. The full InChI is InChI=1S/C33H52O4/c1-3-4-21-26-31(34)28-23-19-20-24-29-32(35)27-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-30-33(36)37-2/h4,11,13,17,19-22,24,29,31-32,34-35H,3,5-10,12,14-16,18,25-27,30H2,1-2H3/b13-11-,20-19+,21-4-,22-17-,29-24+/t31-,32+/m0/s1.

What are the key properties of methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate?

methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate has a molecular weight of 512.78 g/mol, XLogP of 7.93, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate is sourced from PubChem (CID 150190278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).