(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H23F3O4S — CID 69205717

IUPAC(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1S(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H23F3O4S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28(25,26)20(21,22)23/h9-10,12-13,15H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKeyFKVBIUBQMPPTBY-QPWUGHHJSA-N
MW416.46 g/mol
LogP4.41
Rot. Bonds2

About (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 69205717) has the molecular formula C20H23F3O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID69205717
Molecular FormulaC20H23F3O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1S(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H23F3O4S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28(25,26)20(21,22)23/h9-10,12-13,15H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKeyFKVBIUBQMPPTBY-QPWUGHHJSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 69205717) is (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1cc2c(cc1S(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FKVBIUBQMPPTBY-QPWUGHHJSA-N. The full InChI is InChI=1S/C20H23F3O4S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28(25,26)20(21,22)23/h9-10,12-13,15H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 416.46 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69205717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).