[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate

C20H23F3O2 — CID 91751484

IUPAC[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)C(F)(F)F
InChIInChI=1S/C20H23F3O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)25-18(24)20(21,22)23/h2-5,14-17H,6-11H2,1H3/t14-,15-,16+,17-,19+/m1/s1
InChIKeyHOAPZVGQTWGAQC-ILYVXUQDSA-N
MW352.40 g/mol
LogP5.02
Rot. Bonds1

About [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate

[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate (PubChem CID 91751484) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
PubChem CID91751484
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)C(F)(F)F
InChIInChI=1S/C20H23F3O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)25-18(24)20(21,22)23/h2-5,14-17H,6-11H2,1H3/t14-,15-,16+,17-,19+/m1/s1
InChIKeyHOAPZVGQTWGAQC-ILYVXUQDSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate (CID 91751484) is [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)C(F)(F)F.
What is the InChIKey of [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?
The InChIKey is HOAPZVGQTWGAQC-ILYVXUQDSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-19-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(19)8-9-17(19)25-18(24)20(21,22)23/h2-5,14-17H,6-11H2,1H3/t14-,15-,16+,17-,19+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?
[(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate has a molecular weight of 352.40 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91751484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).