(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one

C19H20F2O2S — CID 162411275

IUPAC(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
SMILESC[C@]12CCC3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OC(F)(F)S5
InChIInChI=1S/C19H20F2O2S/c1-18-7-6-11-12(14(18)4-5-17(18)22)3-2-10-8-15-16(9-13(10)11)24-19(20,21)23-15/h8-9,11-12,14H,2-7H2,1H3/t11?,12-,14+,18+/m1/s1
InChIKeyYDFBTWGMGAMINP-SYHNAPNFSA-N
MW350.43 g/mol
LogP5.15
Rot. Bonds

About (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one

(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one (PubChem CID 162411275) has the molecular formula C19H20F2O2S and a molecular weight of 350.43 g/mol. Its IUPAC name is (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one.

Molecular Properties

Compound Name(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
PubChem CID162411275
Molecular FormulaC19H20F2O2S
Molecular Weight350.43 g/mol
Exact Mass350.12
IUPAC Name(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
SMILESC[C@]12CCC3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OC(F)(F)S5
InChIInChI=1S/C19H20F2O2S/c1-18-7-6-11-12(14(18)4-5-17(18)22)3-2-10-8-15-16(9-13(10)11)24-19(20,21)23-15/h8-9,11-12,14H,2-7H2,1H3/t11?,12-,14+,18+/m1/s1
InChIKeyYDFBTWGMGAMINP-SYHNAPNFSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11738603
(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
CID 46882366
(8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67512411
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
(9S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 68039876
(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
(8S,9S,13S,14S)-2-methoxy-13-methyl-1-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69530910
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173244279
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166446978
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 101404875
[(8S,9S,13S,14S)-13-methyl-17-oxo-1-(trifluoromethylsulfanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177520599

Frequently Asked Questions

What is the IUPAC name of (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one?
The IUPAC name of (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one (CID 162411275) is (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one.
What is the SMILES notation for (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one?
The canonical SMILES for (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one is C[C@]12CCC3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OC(F)(F)S5.
What is the InChIKey of (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one?
The InChIKey is YDFBTWGMGAMINP-SYHNAPNFSA-N. The full InChI is InChI=1S/C19H20F2O2S/c1-18-7-6-11-12(14(18)4-5-17(18)22)3-2-10-8-15-16(9-13(10)11)24-19(20,21)23-15/h8-9,11-12,14H,2-7H2,1H3/t11?,12-,14+,18+/m1/s1.
What are the key properties of (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one?
(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one has a molecular weight of 350.43 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one is sourced from PubChem (CID 162411275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).