3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile

C33H42N2O7 — CID 74959523

About 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile

3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile (PubChem CID 74959523) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile.

Molecular Properties

• Compound Name: 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile
• PubChem CID: 74959523
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile
• SMILES: C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4CC(O)CC(CC(C1)O2)O4)OC(C(C)=CC#N)C3C
• InChI: InChI=1S/C33H42N2O7/c1-19-13-24-7-5-10-31(37)42-33-21(3)28(41-32(22(33)4)20(2)11-12-34)8-6-9-30-35-27(18-38-30)29-16-23(36)15-26(40-29)17-25(14-19)39-24/h5-6,9-11,18,21-26,28-29,32-33,36H,1,7-8,13-17H2,2-4H3
• InChIKey: YTQSRBIUUZXQQA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The IUPAC name of 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile (CID 74959523) is 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile.

What is the SMILES notation for 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The canonical SMILES for 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile is C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4CC(O)CC(CC(C1)O2)O4)OC(C(C)=CC#N)C3C.

What is the InChIKey of 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The InChIKey is YTQSRBIUUZXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-19-13-24-7-5-10-31(37)42-33-21(3)28(41-32(22(33)4)20(2)11-12-34)8-6-9-30-35-27(18-38-30)29-16-23(36)15-26(40-29)17-25(14-19)39-24/h5-6,9-11,18,21-26,28-29,32-33,36H,1,7-8,13-17H2,2-4H3.

What are the key properties of 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile has a molecular weight of 578.71 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(27-hydroxy-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile is sourced from PubChem (CID 74959523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).