[(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

C27H30FNO5S — CID 68811666

IUPAC[(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
SMILESC=C[C@]12CC[C@]3(C)[C@@H](F)[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C27H30FNO5S/c1-3-27-12-11-26(2)22(21(27)9-7-16-13-18(30)8-10-20(16)27)15-23(24(26)28)34-25(31)17-5-4-6-19(14-17)35(29,32)33/h3-6,8,10,13-14,21-24,30H,1,7,9,11-12,15H2,2H3,(H2,29,32,33)/t21-,22-,23+,24-,26-,27+/m0/s1
InChIKeyDTDCTAXVEASPTE-KFWLJMEHSA-N
MW499.60 g/mol
LogP4.41
Rot. Bonds4

About [(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

[(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 (PubChem CID 68811666) has the molecular formula C27H30FNO5S and a molecular weight of 499.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68811666
Molecular FormulaC27H30FNO5S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name[(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
SMILESC=C[C@]12CC[C@]3(C)[C@@H](F)[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C27H30FNO5S/c1-3-27-12-11-26(2)22(21(27)9-7-16-13-18(30)8-10-20(16)27)15-23(24(26)28)34-25(31)17-5-4-6-19(14-17)35(29,32)33/h3-6,8,10,13-14,21-24,30H,1,7,9,11-12,15H2,2H3,(H2,29,32,33)/t21-,22-,23+,24-,26-,27+/m0/s1
InChIKeyDTDCTAXVEASPTE-KFWLJMEHSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]12CC[C@]3(C)[C@@H](F)[C@H](OC(=O)c4cccc(S(N)(=O)=O)c4)C[C@H]3[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of [(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?
The InChIKey is DTDCTAXVEASPTE-KFWLJMEHSA-N. The full InChI is InChI=1S/C27H30FNO5S/c1-3-27-12-11-26(2)22(21(27)9-7-16-13-18(30)8-10-20(16)27)15-23(24(26)28)34-25(31)17-5-4-6-19(14-17)35(29,32)33/h3-6,8,10,13-14,21-24,30H,1,7,9,11-12,15H2,2H3,(H2,29,32,33)/t21-,22-,23+,24-,26-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 499.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68811666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).