(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde

C18H31N3O3 — CID 163047901

IUPAC(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
SMILESCC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCCN21
InChIInChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1
InChIKeyTYRJPNHABXLXHV-IKGGRYGDSA-N
MW337.46 g/mol
LogP0.90
Rot. Bonds3

About (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde

(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde (PubChem CID 163047901) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde.

Molecular Properties

Compound Name(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
PubChem CID163047901
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
SMILESCC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCCN21
InChIInChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1
InChIKeyTYRJPNHABXLXHV-IKGGRYGDSA-N
XLogP0.90
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde?
The IUPAC name of (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde (CID 163047901) is (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde.
What is the SMILES notation for (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde?
The canonical SMILES for (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde is CC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCCN21.
What is the InChIKey of (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde?
The InChIKey is TYRJPNHABXLXHV-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1.
What are the key properties of (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde?
(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde has a molecular weight of 337.46 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde is sourced from PubChem (CID 163047901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).