[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate

C35H33F5O6S2 — CID 24772116

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1cccs1)C(=O)SCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H33F5O6S2/c1-18-13-22-23-15-25(36)24-14-21(41)10-11-31(24,2)33(23,37)28(43)16-32(22,3)34(18,46-29(44)27-5-4-12-47-27)30(45)48-17-26(42)19-6-8-20(9-7-19)35(38,39)40/h4-12,14,18,22-23,25,28,43H,13,15-17H2,1-3H3/t18-,22+,23+,25+,28+,31+,32+,33+,34+/m1/s1
InChIKeyWZVWMMGEOZRTFE-DIQDUTPHSA-N
MW708.77 g/mol
LogP7.37
Rot. Bonds6

About [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate (PubChem CID 24772116) has the molecular formula C35H33F5O6S2 and a molecular weight of 708.77 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate
PubChem CID24772116
Molecular FormulaC35H33F5O6S2
Molecular Weight708.77 g/mol
Exact Mass708.16
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1cccs1)C(=O)SCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H33F5O6S2/c1-18-13-22-23-15-25(36)24-14-21(41)10-11-31(24,2)33(23,37)28(43)16-32(22,3)34(18,46-29(44)27-5-4-12-47-27)30(45)48-17-26(42)19-6-8-20(9-7-19)35(38,39)40/h4-12,14,18,22-23,25,28,43H,13,15-17H2,1-3H3/t18-,22+,23+,25+,28+,31+,32+,33+,34+/m1/s1
InChIKeyWZVWMMGEOZRTFE-DIQDUTPHSA-N
XLogP7.37
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate (CID 24772116) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1cccs1)C(=O)SCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate?
The InChIKey is WZVWMMGEOZRTFE-DIQDUTPHSA-N. The full InChI is InChI=1S/C35H33F5O6S2/c1-18-13-22-23-15-25(36)24-14-21(41)10-11-31(24,2)33(23,37)28(43)16-32(22,3)34(18,46-29(44)27-5-4-12-47-27)30(45)48-17-26(42)19-6-8-20(9-7-19)35(38,39)40/h4-12,14,18,22-23,25,28,43H,13,15-17H2,1-3H3/t18-,22+,23+,25+,28+,31+,32+,33+,34+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate has a molecular weight of 708.77 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylcarbonyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] thiophene-2-carboxylate is sourced from PubChem (CID 24772116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).