6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one

C28H27NO4 — CID 10238335

IUPAC6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one
SMILESCCCC(=O)C1=Cc2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H27NO4/c1-6-9-22(30)20-14-19-23(33-28(20,2)3)15-24(32-5)25-26(19)29(4)21-13-17-11-8-7-10-16(17)12-18(21)27(25)31/h7-8,10-15H,6,9H2,1-5H3
InChIKeyALTCNROFXAFALU-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.78
Rot. Bonds4

About 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one

6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one (PubChem CID 10238335) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one.

Molecular Properties

Compound Name6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one
PubChem CID10238335
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one
SMILESCCCC(=O)C1=Cc2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H27NO4/c1-6-9-22(30)20-14-19-23(33-28(20,2)3)15-24(32-5)25-26(19)29(4)21-13-17-11-8-7-10-16(17)12-18(21)27(25)31/h7-8,10-15H,6,9H2,1-5H3
InChIKeyALTCNROFXAFALU-UHFFFAOYSA-N
XLogP5.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one?
The IUPAC name of 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one (CID 10238335) is 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one.
What is the SMILES notation for 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one?
The canonical SMILES for 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one is CCCC(=O)C1=Cc2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C.
What is the InChIKey of 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one?
The InChIKey is ALTCNROFXAFALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-6-9-22(30)20-14-19-23(33-28(20,2)3)15-24(32-5)25-26(19)29(4)21-13-17-11-8-7-10-16(17)12-18(21)27(25)31/h7-8,10-15H,6,9H2,1-5H3.
What are the key properties of 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one?
6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one has a molecular weight of 441.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one is sourced from PubChem (CID 10238335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).