(14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide

C33H51NO4 — CID 170292286

About (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide

(14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide (PubChem CID 170292286) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide.

Molecular Properties

• Compound Name: (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide
• PubChem CID: 170292286
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide
• SMILES: CC/C=C\C[C@@H](C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCCCCCCCCCCC(=O)N=O)OC
• InChI: InChI=1S/C33H51NO4/c1-3-4-21-28-32(38-2)29-24-20-19-23-27-31(35)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-30-33(36)34-37/h4,11,13,17,19-23,27,31-32,35H,3,5-10,12,14-16,18,25-26,28,30H2,1-2H3/b13-11-,20-19+,21-4-,22-17-,27-23+/t31-,32+/m1/s1
• InChIKey: DIPRYYBCEOWRIV-IJHUOCKYSA-N
• XLogP: 8.70
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
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 (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide?

The IUPAC name of (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide (CID 170292286) is (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide.

What is the SMILES notation for (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide?

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

What is the InChIKey of (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide?

The InChIKey is DIPRYYBCEOWRIV-IJHUOCKYSA-N. The full InChI is InChI=1S/C33H51NO4/c1-3-4-21-28-32(38-2)29-24-20-19-23-27-31(35)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-30-33(36)34-37/h4,11,13,17,19-23,27,31-32,35H,3,5-10,12,14-16,18,25-26,28,30H2,1-2H3/b13-11-,20-19+,21-4-,22-17-,27-23+/t31-,32+/m1/s1.

What are the key properties of (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide?

(14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide has a molecular weight of 525.77 g/mol, XLogP of 8.70, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,17Z,20R,21E,23E,27S,29Z)-20-hydroxy-27-methoxy-N-oxodotriaconta-14,17,21,23,29-pentaen-25-ynamide is sourced from PubChem (CID 170292286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).