(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide

C34H50F3NO3S — CID 122664812

IUPAC(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCCC(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C34H50F3NO3S/c1-5-23-21-26-29-17-16-27(33(29,4)20-18-30(26)32(3)19-7-6-10-28(23)32)22(2)9-8-11-31(39)38-42(40,41)25-14-12-24(13-15-25)34(35,36)37/h12-15,22-23,26-30H,5-11,16-21H2,1-4H3,(H,38,39)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyGUVMZTOIGHROOL-AYYWEERUSA-N
MW609.84 g/mol
LogP9.00
Rot. Bonds8

About (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide

(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide (PubChem CID 122664812) has the molecular formula C34H50F3NO3S and a molecular weight of 609.84 g/mol. Its IUPAC name is (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide.

Molecular Properties

Compound Name(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide
PubChem CID122664812
Molecular FormulaC34H50F3NO3S
Molecular Weight609.84 g/mol
Exact Mass609.35
IUPAC Name(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCCC(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C34H50F3NO3S/c1-5-23-21-26-29-17-16-27(33(29,4)20-18-30(26)32(3)19-7-6-10-28(23)32)22(2)9-8-11-31(39)38-42(40,41)25-14-12-24(13-15-25)34(35,36)37/h12-15,22-23,26-30H,5-11,16-21H2,1-4H3,(H,38,39)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyGUVMZTOIGHROOL-AYYWEERUSA-N
XLogP9.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide?
The IUPAC name of (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide (CID 122664812) is (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide.
What is the SMILES notation for (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide?
The canonical SMILES for (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCCC(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide?
The InChIKey is GUVMZTOIGHROOL-AYYWEERUSA-N. The full InChI is InChI=1S/C34H50F3NO3S/c1-5-23-21-26-29-17-16-27(33(29,4)20-18-30(26)32(3)19-7-6-10-28(23)32)22(2)9-8-11-31(39)38-42(40,41)25-14-12-24(13-15-25)34(35,36)37/h12-15,22-23,26-30H,5-11,16-21H2,1-4H3,(H,38,39)/t22-,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1.
What are the key properties of (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide?
(5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide has a molecular weight of 609.84 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylhexanamide is sourced from PubChem (CID 122664812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).