14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde

C21H25NO5 — CID 14707525

IUPAC14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde
SMILESCC(=O)N1c2ccccc2C23CCOC2(O)CC2C(C=O)C(C)OCC2C13
InChIInChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3
InChIKeyUWUHQLNYNJVAQQ-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.64
Rot. Bonds1

About 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde

14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde (PubChem CID 14707525) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde.

Molecular Properties

Compound Name14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde
PubChem CID14707525
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde
SMILESCC(=O)N1c2ccccc2C23CCOC2(O)CC2C(C=O)C(C)OCC2C13
InChIInChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3
InChIKeyUWUHQLNYNJVAQQ-UHFFFAOYSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde?
The IUPAC name of 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde (CID 14707525) is 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde.
What is the SMILES notation for 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde?
The canonical SMILES for 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde is CC(=O)N1c2ccccc2C23CCOC2(O)CC2C(C=O)C(C)OCC2C13.
What is the InChIKey of 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde?
The InChIKey is UWUHQLNYNJVAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3.
What are the key properties of 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde?
14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde has a molecular weight of 371.43 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde is sourced from PubChem (CID 14707525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).