(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione

C28H39NO7 — CID 172640748

IUPAC(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/COCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1
InChIKeyIJBSWRPOQSCZFA-WAVRRAJFSA-N
MW501.62 g/mol
LogP4.26
Rot. Bonds3

About (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione

(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione (PubChem CID 172640748) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione
PubChem CID172640748
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/COCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1
InChIKeyIJBSWRPOQSCZFA-WAVRRAJFSA-N
XLogP4.26
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione?
The IUPAC name of (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione (CID 172640748) is (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione is COc1cc2cc(OC)c1OC/C=C/COCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione?
The InChIKey is IJBSWRPOQSCZFA-WAVRRAJFSA-N. The full InChI is InChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1.
What are the key properties of (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione?
(2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione has a molecular weight of 501.62 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,16E)-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.04,9]tetracosa-1(22),16,20,23-tetraene-3,10-dione is sourced from PubChem (CID 172640748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).