(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate

C28H27NO5 — CID 142670776

IUPAC(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate
SMILESCCCC(=O)OC1=Cc2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H27NO5/c1-6-9-23(30)33-22-14-18-20(34-28(22,2)3)15-21(32-5)25-26(18)29(4)19-13-12-16-10-7-8-11-17(16)24(19)27(25)31/h7-8,10-15H,6,9H2,1-5H3
InChIKeyIELQVSCYCFIMTQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.71
Rot. Bonds4

About (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate

(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate (PubChem CID 142670776) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate.

Molecular Properties

Compound Name(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate
PubChem CID142670776
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate
SMILESCCCC(=O)OC1=Cc2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H27NO5/c1-6-9-23(30)33-22-14-18-20(34-28(22,2)3)15-21(32-5)25-26(18)29(4)19-13-12-16-10-7-8-11-17(16)24(19)27(25)31/h7-8,10-15H,6,9H2,1-5H3
InChIKeyIELQVSCYCFIMTQ-UHFFFAOYSA-N
XLogP5.71
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate?
The IUPAC name of (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate (CID 142670776) is (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate.
What is the SMILES notation for (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate?
The canonical SMILES for (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate is CCCC(=O)OC1=Cc2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c23)OC1(C)C.
What is the InChIKey of (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate?
The InChIKey is IELQVSCYCFIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-6-9-23(30)33-22-14-18-20(34-28(22,2)3)15-21(32-5)25-26(18)29(4)19-13-12-16-10-7-8-11-17(16)24(19)27(25)31/h7-8,10-15H,6,9H2,1-5H3.
What are the key properties of (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate?
(11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate has a molecular weight of 457.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19,21-nonaen-6-yl) butanoate is sourced from PubChem (CID 142670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).