(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

C19H33N3O3 — CID 139597411

IUPAC(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCN(C(C)=O)CCCN21
InChIInChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25)/t16-,17+,18+/m1/s1
InChIKeyUZWUTVIUCRMZKJ-SQNIBIBYSA-N
MW351.49 g/mol
LogP1.30
Rot. Bonds2

About (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (PubChem CID 139597411) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

Molecular Properties

Compound Name(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
PubChem CID139597411
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCN(C(C)=O)CCCN21
InChIInChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25)/t16-,17+,18+/m1/s1
InChIKeyUZWUTVIUCRMZKJ-SQNIBIBYSA-N
XLogP1.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The IUPAC name of (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (CID 139597411) is (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.
What is the SMILES notation for (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The canonical SMILES for (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCN(C(C)=O)CCCN21.
What is the InChIKey of (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The InChIKey is UZWUTVIUCRMZKJ-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25)/t16-,17+,18+/m1/s1.
What are the key properties of (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
(13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one has a molecular weight of 351.49 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-5-acetyl-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is sourced from PubChem (CID 139597411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).