1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone

C26H44N2O6 — CID 155998242

IUPAC1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
SMILESCC(=O)N1CCN(CCCc2ccc(C)o2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C26H44N2O6/c1-20(2)11-17-33-25-18-28(22(4)29)15-14-27(13-7-8-23-10-9-21(3)34-23)12-5-6-16-32-19-24(30)26(25)31/h5-6,9-10,20,24-26,30-31H,7-8,11-19H2,1-4H3/b6-5+/t24-,25-,26-/m1/s1
InChIKeyJDGMIMDVGPEDNY-CBEREVPUSA-N
MW480.65 g/mol
LogP2.41
Rot. Bonds8

About 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone

1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone (PubChem CID 155998242) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
PubChem CID155998242
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Name1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
SMILESCC(=O)N1CCN(CCCc2ccc(C)o2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C26H44N2O6/c1-20(2)11-17-33-25-18-28(22(4)29)15-14-27(13-7-8-23-10-9-21(3)34-23)12-5-6-16-32-19-24(30)26(25)31/h5-6,9-10,20,24-26,30-31H,7-8,11-19H2,1-4H3/b6-5+/t24-,25-,26-/m1/s1
InChIKeyJDGMIMDVGPEDNY-CBEREVPUSA-N
XLogP2.41
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The IUPAC name of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone (CID 155998242) is 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone.
What is the SMILES notation for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The canonical SMILES for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone is CC(=O)N1CCN(CCCc2ccc(C)o2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The InChIKey is JDGMIMDVGPEDNY-CBEREVPUSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-20(2)11-17-33-25-18-28(22(4)29)15-14-27(13-7-8-23-10-9-21(3)34-23)12-5-6-16-32-19-24(30)26(25)31/h5-6,9-10,20,24-26,30-31H,7-8,11-19H2,1-4H3/b6-5+/t24-,25-,26-/m1/s1.
What are the key properties of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone has a molecular weight of 480.65 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone is sourced from PubChem (CID 155998242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).