20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione

C27H37NO4 — CID 76749893

IUPAC20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione
SMILESCCCC=CCC1CC=CC=C(C)C=CC=CC(O)C(O)C=C(C)C=CC(=O)CC(=O)N1
InChIInChI=1S/C27H37NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)13-9-11-16-25(30)26(31)19-22(3)17-18-24(29)20-27(32)28-23/h6-13,16-19,23,25-26,30-31H,4-5,14-15,20H2,1-3H3,(H,28,32)
InChIKeyUEJISHKXZNXSEK-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.42
Rot. Bonds4

About 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione

20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione (PubChem CID 76749893) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione.

Molecular Properties

Compound Name20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione
PubChem CID76749893
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione
SMILESCCCC=CCC1CC=CC=C(C)C=CC=CC(O)C(O)C=C(C)C=CC(=O)CC(=O)N1
InChIInChI=1S/C27H37NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)13-9-11-16-25(30)26(31)19-22(3)17-18-24(29)20-27(32)28-23/h6-13,16-19,23,25-26,30-31H,4-5,14-15,20H2,1-3H3,(H,28,32)
InChIKeyUEJISHKXZNXSEK-UHFFFAOYSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione?
The IUPAC name of 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione (CID 76749893) is 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione.
What is the SMILES notation for 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione?
The canonical SMILES for 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione is CCCC=CCC1CC=CC=C(C)C=CC=CC(O)C(O)C=C(C)C=CC(=O)CC(=O)N1.
What is the InChIKey of 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione?
The InChIKey is UEJISHKXZNXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)13-9-11-16-25(30)26(31)19-22(3)17-18-24(29)20-27(32)28-23/h6-13,16-19,23,25-26,30-31H,4-5,14-15,20H2,1-3H3,(H,28,32).
What are the key properties of 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione?
20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione has a molecular weight of 439.60 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hex-2-enyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-5,7,11,13,15,17-hexaene-2,4-dione is sourced from PubChem (CID 76749893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).