methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate

C27H42O5 — CID 123222634

IUPACmethyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CCCCC(OC(C)=O)CCC(C)C3=CC(=O)C12C
InChIInChI=1S/C27H42O5/c1-17-10-12-20(32-19(3)28)8-6-7-9-21-22(17)16-25(29)27(4)23(13-14-24(21)27)18(2)11-15-26(30)31-5/h16-18,20-21,23-24H,6-15H2,1-5H3
InChIKeyZOEKTFMPSSCHTE-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.66
Rot. Bonds5

About methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate

methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate (PubChem CID 123222634) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate
PubChem CID123222634
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Namemethyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3CCCCC(OC(C)=O)CCC(C)C3=CC(=O)C12C
InChIInChI=1S/C27H42O5/c1-17-10-12-20(32-19(3)28)8-6-7-9-21-22(17)16-25(29)27(4)23(13-14-24(21)27)18(2)11-15-26(30)31-5/h16-18,20-21,23-24H,6-15H2,1-5H3
InChIKeyZOEKTFMPSSCHTE-UHFFFAOYSA-N
XLogP5.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate 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 methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate?
The IUPAC name of methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate (CID 123222634) is methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate.
What is the SMILES notation for methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate?
The canonical SMILES for methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate is COC(=O)CCC(C)C1CCC2C3CCCCC(OC(C)=O)CCC(C)C3=CC(=O)C12C.
What is the InChIKey of methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate?
The InChIKey is ZOEKTFMPSSCHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-17-10-12-20(32-19(3)28)8-6-7-9-21-22(17)16-25(29)27(4)23(13-14-24(21)27)18(2)11-15-26(30)31-5/h16-18,20-21,23-24H,6-15H2,1-5H3.
What are the key properties of methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate?
methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate has a molecular weight of 446.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-acetyloxy-2,15-dimethyl-16-oxo-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl)pentanoate is sourced from PubChem (CID 123222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).