(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide

C33H47F4NO3S — CID 122664806

IUPAC(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4c(F)cccc4C(F)(F)F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H47F4NO3S/c1-5-21-19-22-25-14-13-23(32(25,4)18-16-26(22)31(3)17-7-6-9-24(21)31)20(2)12-15-29(39)38-42(40,41)30-27(33(35,36)37)10-8-11-28(30)34/h8,10-11,20-26H,5-7,9,12-19H2,1-4H3,(H,38,39)/t20-,21+,22?,23-,24+,25?,26?,31+,32-/m1/s1
InChIKeyCNGHNPQLFQJZJN-AXAFCALXSA-N
MW613.80 g/mol
LogP8.75
Rot. Bonds7

About (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide

(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 122664806) has the molecular formula C33H47F4NO3S and a molecular weight of 613.80 g/mol. Its IUPAC name is (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID122664806
Molecular FormulaC33H47F4NO3S
Molecular Weight613.80 g/mol
Exact Mass613.32
IUPAC Name(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4c(F)cccc4C(F)(F)F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H47F4NO3S/c1-5-21-19-22-25-14-13-23(32(25,4)18-16-26(22)31(3)17-7-6-9-24(21)31)20(2)12-15-29(39)38-42(40,41)30-27(33(35,36)37)10-8-11-28(30)34/h8,10-11,20-26H,5-7,9,12-19H2,1-4H3,(H,38,39)/t20-,21+,22?,23-,24+,25?,26?,31+,32-/m1/s1
InChIKeyCNGHNPQLFQJZJN-AXAFCALXSA-N
XLogP8.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 122664806) is (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4c(F)cccc4C(F)(F)F)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is CNGHNPQLFQJZJN-AXAFCALXSA-N. The full InChI is InChI=1S/C33H47F4NO3S/c1-5-21-19-22-25-14-13-23(32(25,4)18-16-26(22)31(3)17-7-6-9-24(21)31)20(2)12-15-29(39)38-42(40,41)30-27(33(35,36)37)10-8-11-28(30)34/h8,10-11,20-26H,5-7,9,12-19H2,1-4H3,(H,38,39)/t20-,21+,22?,23-,24+,25?,26?,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide?
(4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 613.80 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(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-[2-fluoro-6-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 122664806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).