10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

C29H39NO2 — CID 139584961

IUPAC10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCCC=CC=CCC1CC=CC=C(C)C=CC=CC(O)CC=C(C)C=CC=CC(=O)N1
InChIInChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)
InChIKeyQCDLQCCTHSWPBS-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.60
Rot. Bonds5

About 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (PubChem CID 139584961) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.

Molecular Properties

Compound Name10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
PubChem CID139584961
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCCC=CC=CCC1CC=CC=C(C)C=CC=CC(O)CC=C(C)C=CC=CC(=O)N1
InChIInChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)
InChIKeyQCDLQCCTHSWPBS-UHFFFAOYSA-N
XLogP6.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The IUPAC name of 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (CID 139584961) is 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.
What is the SMILES notation for 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The canonical SMILES for 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is CCCC=CC=CCC1CC=CC=C(C)C=CC=CC(O)CC=C(C)C=CC=CC(=O)N1.
What is the InChIKey of 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The InChIKey is QCDLQCCTHSWPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32).
What are the key properties of 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one has a molecular weight of 433.64 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-7,15-dimethyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is sourced from PubChem (CID 139584961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).