1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride

C25H32F4O4S — CID 134938946

IUPAC1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCCC(CC(F)(F)F)S(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C25H32F4O4S/c1-24-12-11-20-19-8-6-17(14-16(19)5-7-21(20)22(24)9-10-23(24)30)33-13-3-2-4-18(34(29,31)32)15-25(26,27)28/h6,8,14,18,20-22H,2-5,7,9-13,15H2,1H3/t18?,20-,21-,22+,24+/m1/s1
InChIKeySBLIWECABYEGKC-JCELYEKWSA-N
MW504.59 g/mol
LogP6.28
Rot. Bonds8

About 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride

1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride (PubChem CID 134938946) has the molecular formula C25H32F4O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
PubChem CID134938946
Molecular FormulaC25H32F4O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCCC(CC(F)(F)F)S(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C25H32F4O4S/c1-24-12-11-20-19-8-6-17(14-16(19)5-7-21(20)22(24)9-10-23(24)30)33-13-3-2-4-18(34(29,31)32)15-25(26,27)28/h6,8,14,18,20-22H,2-5,7,9-13,15H2,1H3/t18?,20-,21-,22+,24+/m1/s1
InChIKeySBLIWECABYEGKC-JCELYEKWSA-N
XLogP6.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
3-{[(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)sulphonyl]oxy}-17-oxoestra-1,3,5(10)-trien-11alpha-yl acetate
CID 86732091
8-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]octyl selenocyanate
CID 168289437
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate
CID 10642424
17-Oxoestra-1,3,5(10)-trien-3-yl heptafluorobutanoate
CID 22296994
Estrone triflate
CID 10971428
(8R,9S,13S,14S)-3-(7-bromoheptoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44424934
12-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]dodecyl selenocyanate
CID 168290018
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 57575175
(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
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(8R,9S,13S,14S)-3-(1-fluoroethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 121391146

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride?
The IUPAC name of 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride (CID 134938946) is 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride.
What is the SMILES notation for 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride?
The canonical SMILES for 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride is C[C@]12CC[C@@H]3c4ccc(OCCCCC(CC(F)(F)F)S(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride?
The InChIKey is SBLIWECABYEGKC-JCELYEKWSA-N. The full InChI is InChI=1S/C25H32F4O4S/c1-24-12-11-20-19-8-6-17(14-16(19)5-7-21(20)22(24)9-10-23(24)30)33-13-3-2-4-18(34(29,31)32)15-25(26,27)28/h6,8,14,18,20-22H,2-5,7,9-13,15H2,1H3/t18?,20-,21-,22+,24+/m1/s1.
What are the key properties of 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride?
1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride has a molecular weight of 504.59 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride is sourced from PubChem (CID 134938946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).