[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

C22H31NO4 — CID 24762992

IUPAC[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](OC(C)=O)C1)NC3=O
InChIInChI=1S/C22H31NO4/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(26,23-20(18)25)12-14(2)11-17(10-13)27-15(3)24/h11,16-17,26H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,22+/m1/s1
InChIKeyKNBIBFRADXZBTH-DDDFJRFTSA-N
MW373.49 g/mol
LogP3.55
Rot. Bonds1

About [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate

[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (PubChem CID 24762992) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID24762992
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
SMILESC=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](OC(C)=O)C1)NC3=O
InChIInChI=1S/C22H31NO4/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(26,23-20(18)25)12-14(2)11-17(10-13)27-15(3)24/h11,16-17,26H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,22+/m1/s1
InChIKeyKNBIBFRADXZBTH-DDDFJRFTSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The IUPAC name of [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate (CID 24762992) is [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate.
What is the SMILES notation for [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The canonical SMILES for [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](OC(C)=O)C1)NC3=O.
What is the InChIKey of [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
The InChIKey is KNBIBFRADXZBTH-DDDFJRFTSA-N. The full InChI is InChI=1S/C22H31NO4/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(26,23-20(18)25)12-14(2)11-17(10-13)27-15(3)24/h11,16-17,26H,1,6-10,12H2,2-5H3,(H,23,25)/b14-11+/t16-,17+,22+/m1/s1.
What are the key properties of [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate?
[(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate has a molecular weight of 373.49 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate is sourced from PubChem (CID 24762992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).