(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C25H42F2S — CID 10873353

IUPAC(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCSC(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42F2S/c1-17(12-16-25(26,27)28-4)20-10-11-21-19-9-8-18-7-5-6-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyVSWREDSRXZBDDN-BRPMRXRMSA-N
MW412.67 g/mol
LogP8.41
Rot. Bonds5

About (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 10873353) has the molecular formula C25H42F2S and a molecular weight of 412.67 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID10873353
Molecular FormulaC25H42F2S
Molecular Weight412.67 g/mol
Exact Mass412.30
IUPAC Name(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCSC(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42F2S/c1-17(12-16-25(26,27)28-4)20-10-11-21-19-9-8-18-7-5-6-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyVSWREDSRXZBDDN-BRPMRXRMSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

3,3-Difluorocholestane
CID 11036983
(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 21610098
21-Trifluoropregnane
CID 129661662
(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154715557
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69918380
(1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-15-(trifluoromethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88086658
(1R,2S,11R,12S,16S)-2,16-dimethyl-15-(trifluoromethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88086659
(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 91129477
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,4-bis(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91258785
(3R,5R,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-8,8,8-trifluoro-7,7-dimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 121289587
10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 137455564

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 10873353) is (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CSC(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VSWREDSRXZBDDN-BRPMRXRMSA-N. The full InChI is InChI=1S/C25H42F2S/c1-17(12-16-25(26,27)28-4)20-10-11-21-19-9-8-18-7-5-6-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 412.67 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 10873353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).