[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H29F3O8 — CID 10697908

IUPAC[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C28H29F3O8/c1-14-19-22(39-24(34)27(36-4,28(29,30)31)16-10-6-5-7-11-16)26(35)13-9-8-12-17(26)25(14,3)21(32)18-20(38-19)15(2)37-23(18)33/h5-7,10-11,14,17,19,22,35H,2,8-9,12-13H2,1,3-4H3/t14-,17+,19+,22-,25-,26+,27+/m1/s1
InChIKeyVPMAUIPWQUSGPA-BRKXFJAMSA-N
MW550.53 g/mol
LogP3.87
Rot. Bonds4

About [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10697908) has the molecular formula C28H29F3O8 and a molecular weight of 550.53 g/mol. Its IUPAC name is [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10697908
Molecular FormulaC28H29F3O8
Molecular Weight550.53 g/mol
Exact Mass550.18
IUPAC Name[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C28H29F3O8/c1-14-19-22(39-24(34)27(36-4,28(29,30)31)16-10-6-5-7-11-16)26(35)13-9-8-12-17(26)25(14,3)21(32)18-20(38-19)15(2)37-23(18)33/h5-7,10-11,14,17,19,22,35H,2,8-9,12-13H2,1,3-4H3/t14-,17+,19+,22-,25-,26+,27+/m1/s1
InChIKeyVPMAUIPWQUSGPA-BRKXFJAMSA-N
XLogP3.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10697908) is [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1OC(=O)C2=C1O[C@@H]1[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C.
What is the InChIKey of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VPMAUIPWQUSGPA-BRKXFJAMSA-N. The full InChI is InChI=1S/C28H29F3O8/c1-14-19-22(39-24(34)27(36-4,28(29,30)31)16-10-6-5-7-11-16)26(35)13-9-8-12-17(26)25(14,3)21(32)18-20(38-19)15(2)37-23(18)33/h5-7,10-11,14,17,19,22,35H,2,8-9,12-13H2,1,3-4H3/t14-,17+,19+,22-,25-,26+,27+/m1/s1.
What are the key properties of [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 550.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10697908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).