[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate

C24H21F3O5 — CID 11464988

IUPAC[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate
SMILESCO[C@@H](C(F)(F)F)C12c3ccccc3C(C)(c3ccccc31)[C@@H]1[C@H](OC(C)=O)OC(=O)[C@@H]12
InChIInChI=1S/C24H21F3O5/c1-12(28)31-20-18-17(19(29)32-20)23(21(30-3)24(25,26)27)15-10-6-4-8-13(15)22(18,2)14-9-5-7-11-16(14)23/h4-11,17-18,20-21H,1-3H3/t17-,18+,20-,21-,22?,23?/m1/s1
InChIKeyISJSVOGBFPRTKB-ZMFOIWROSA-N
MW446.42 g/mol
LogP3.86
Rot. Bonds3

About [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate

[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate (PubChem CID 11464988) has the molecular formula C24H21F3O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate.

Molecular Properties

Compound Name[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate
PubChem CID11464988
Molecular FormulaC24H21F3O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate
SMILESCO[C@@H](C(F)(F)F)C12c3ccccc3C(C)(c3ccccc31)[C@@H]1[C@H](OC(C)=O)OC(=O)[C@@H]12
InChIInChI=1S/C24H21F3O5/c1-12(28)31-20-18-17(19(29)32-20)23(21(30-3)24(25,26)27)15-10-6-4-8-13(15)22(18,2)14-9-5-7-11-16(14)23/h4-11,17-18,20-21H,1-3H3/t17-,18+,20-,21-,22?,23?/m1/s1
InChIKeyISJSVOGBFPRTKB-ZMFOIWROSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate?
The IUPAC name of [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate (CID 11464988) is [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate.
What is the SMILES notation for [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate?
The canonical SMILES for [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate is CO[C@@H](C(F)(F)F)C12c3ccccc3C(C)(c3ccccc31)[C@@H]1[C@H](OC(C)=O)OC(=O)[C@@H]12.
What is the InChIKey of [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate?
The InChIKey is ISJSVOGBFPRTKB-ZMFOIWROSA-N. The full InChI is InChI=1S/C24H21F3O5/c1-12(28)31-20-18-17(19(29)32-20)23(21(30-3)24(25,26)27)15-10-6-4-8-13(15)22(18,2)14-9-5-7-11-16(14)23/h4-11,17-18,20-21H,1-3H3/t17-,18+,20-,21-,22?,23?/m1/s1.
What are the key properties of [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate?
[(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate has a molecular weight of 446.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(15R,16R,19S)-1-methyl-18-oxo-8-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-yl] acetate is sourced from PubChem (CID 11464988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).