N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C34H36F5NO5S2 — CID 50907849

IUPACN-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C34H36F5NO5S2/c1-20-4-10-25(11-5-20)47(44,45)40-46(3,43)24-12-6-21(7-13-24)28-19-31(2)29(16-17-32(31,42)33(35,36)34(37,38)39)27-14-8-22-18-23(41)9-15-26(22)30(27)28/h4-7,10-13,18,27-29,42H,8-9,14-17,19H2,1-3H3/t27?,28-,29?,31+,32+,46?/m1/s1
InChIKeyOBEGPAYXFBHCSQ-GOTOSUIUSA-N
MW697.79 g/mol
LogP7.67
Rot. Bonds5

About N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 50907849) has the molecular formula C34H36F5NO5S2 and a molecular weight of 697.79 g/mol. Its IUPAC name is N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID50907849
Molecular FormulaC34H36F5NO5S2
Molecular Weight697.79 g/mol
Exact Mass697.20
IUPAC NameN-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C34H36F5NO5S2/c1-20-4-10-25(11-5-20)47(44,45)40-46(3,43)24-12-6-21(7-13-24)28-19-31(2)29(16-17-32(31,42)33(35,36)34(37,38)39)27-14-8-22-18-23(41)9-15-26(22)30(27)28/h4-7,10-13,18,27-29,42H,8-9,14-17,19H2,1-3H3/t27?,28-,29?,31+,32+,46?/m1/s1
InChIKeyOBEGPAYXFBHCSQ-GOTOSUIUSA-N
XLogP7.67
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 50907849) is N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)(=O)c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is OBEGPAYXFBHCSQ-GOTOSUIUSA-N. The full InChI is InChI=1S/C34H36F5NO5S2/c1-20-4-10-25(11-5-20)47(44,45)40-46(3,43)24-12-6-21(7-13-24)28-19-31(2)29(16-17-32(31,42)33(35,36)34(37,38)39)27-14-8-22-18-23(41)9-15-26(22)30(27)28/h4-7,10-13,18,27-29,42H,8-9,14-17,19H2,1-3H3/t27?,28-,29?,31+,32+,46?/m1/s1.
What are the key properties of N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 697.79 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50907849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).