4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene

C31H51F6NOS — CID 145177457

IUPAC4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NSC(F)(F)F)CCC12
InChIInChI=1S/C24H38F3NOS.C5H7F3.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(23(19,2)15-13-20(18)22)7-5-8-21(29)28-30-24(25,26)27;1-3-4(2)5(6,7)8;1-2/h16-20H,3-15H2,1-2H3,(H,28,29);3H,1-2H3;1-2H3/b;4-3+;
InChIKeyZHVKVIWUFLEPDF-ITDJAWRYSA-N
MW599.81 g/mol
LogP11.03
Rot. Bonds5

About 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene

4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 145177457) has the molecular formula C31H51F6NOS and a molecular weight of 599.81 g/mol. Its IUPAC name is 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID145177457
Molecular FormulaC31H51F6NOS
Molecular Weight599.81 g/mol
Exact Mass599.36
IUPAC Name4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene
SMILESC/C=C(\C)C(F)(F)F.CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NSC(F)(F)F)CCC12
InChIInChI=1S/C24H38F3NOS.C5H7F3.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(23(19,2)15-13-20(18)22)7-5-8-21(29)28-30-24(25,26)27;1-3-4(2)5(6,7)8;1-2/h16-20H,3-15H2,1-2H3,(H,28,29);3H,1-2H3;1-2H3/b;4-3+;
InChIKeyZHVKVIWUFLEPDF-ITDJAWRYSA-N
XLogP11.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.81
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene with MolForge

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Related Compounds

bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-(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-(oxan-4-ylamino)sulfanylbutanamide;ethane
CID 145177786
acetylene;4-[(10S,13R,17S)-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-propan-2-ylbutanamide
CID 142305150
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
CID 172568184
4-[(5S,8S,10S,13R,17S)-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-nonadecylbutanamide
CID 146539574
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid
CID 174176857
methyl 4-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]sulfanylbenzoate
CID 145177574
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
(5S,8S,9S,10S,13R,14S,17S)-17-(2-bromoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140981764

Frequently Asked Questions

What is the IUPAC name of 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene (CID 145177457) is 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene is C/C=C(\C)C(F)(F)F.CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)NSC(F)(F)F)CCC12.
What is the InChIKey of 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is ZHVKVIWUFLEPDF-ITDJAWRYSA-N. The full InChI is InChI=1S/C24H38F3NOS.C5H7F3.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(23(19,2)15-13-20(18)22)7-5-8-21(29)28-30-24(25,26)27;1-3-4(2)5(6,7)8;1-2/h16-20H,3-15H2,1-2H3,(H,28,29);3H,1-2H3;1-2H3/b;4-3+;.
What are the key properties of 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene?
4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 599.81 g/mol, XLogP of 11.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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-(trifluoromethylsulfanyl)butanamide;ethane;(E)-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 145177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).