[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate

C27H30FNO5S — CID 68811683

IUPAC[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
SMILESC=C[C@]12CC[C@@]3(C)C(CC[C@@]3(F)OC(=O)c3cccc(S(N)(=O)=O)c3)C1CCc1cc(O)ccc12
InChIInChI=1S/C27H30FNO5S/c1-3-26-14-13-25(2)22(23(26)9-7-17-15-19(30)8-10-21(17)26)11-12-27(25,28)34-24(31)18-5-4-6-20(16-18)35(29,32)33/h3-6,8,10,15-16,22-23,30H,1,7,9,11-14H2,2H3,(H2,29,32,33)/t22?,23?,25-,26+,27+/m0/s1
InChIKeyIZCXXMRBZBQJKB-UITHIGTGSA-N
MW499.60 g/mol
LogP4.76
Rot. Bonds4

About [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate

[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate (PubChem CID 68811683) has the molecular formula C27H30FNO5S and a molecular weight of 499.60 g/mol. Its IUPAC name is [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
PubChem CID68811683
Molecular FormulaC27H30FNO5S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
SMILESC=C[C@]12CC[C@@]3(C)C(CC[C@@]3(F)OC(=O)c3cccc(S(N)(=O)=O)c3)C1CCc1cc(O)ccc12
InChIInChI=1S/C27H30FNO5S/c1-3-26-14-13-25(2)22(23(26)9-7-17-15-19(30)8-10-21(17)26)11-12-27(25,28)34-24(31)18-5-4-6-20(16-18)35(29,32)33/h3-6,8,10,15-16,22-23,30H,1,7,9,11-14H2,2H3,(H2,29,32,33)/t22?,23?,25-,26+,27+/m0/s1
InChIKeyIZCXXMRBZBQJKB-UITHIGTGSA-N
XLogP4.76
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate with MolForge

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Related Compounds

[(8S,9R,13S,14S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 68811666
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
[2-[(9S,13S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-4-sulfamoylbenzoyl] 2-chloro-3-[(9R,13S,16S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-5-sulfamoylbenzoate
CID 87298512
[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 90757796
[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10382635
[(8S,9R,13R,14S,16R)-9-ethenyl-13-ethyl-3-hydroxy-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10360798
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11583656
[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate
CID 11540380
(8S,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695790
(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695789
[(7R,9R,13R,16R)-9-ethenyl-7-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2-chloro-5-sulfamoylbenzoate
CID 16657816
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 11705846

Frequently Asked Questions

What is the IUPAC name of [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The IUPAC name of [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate (CID 68811683) is [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate.
What is the SMILES notation for [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The canonical SMILES for [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate is C=C[C@]12CC[C@@]3(C)C(CC[C@@]3(F)OC(=O)c3cccc(S(N)(=O)=O)c3)C1CCc1cc(O)ccc12.
What is the InChIKey of [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
The InChIKey is IZCXXMRBZBQJKB-UITHIGTGSA-N. The full InChI is InChI=1S/C27H30FNO5S/c1-3-26-14-13-25(2)22(23(26)9-7-17-15-19(30)8-10-21(17)26)11-12-27(25,28)34-24(31)18-5-4-6-20(16-18)35(29,32)33/h3-6,8,10,15-16,22-23,30H,1,7,9,11-14H2,2H3,(H2,29,32,33)/t22?,23?,25-,26+,27+/m0/s1.
What are the key properties of [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate?
[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate has a molecular weight of 499.60 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate is sourced from PubChem (CID 68811683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).