4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid

C23H32F6O2 — CID 145266311

IUPAC4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid
SMILESCC12CCC(F)(F)CC1CC(F)(F)C1C2CC(F)(F)C2(C)C(CCCC(=O)O)CCC12
InChIInChI=1S/C23H32F6O2/c1-19-8-9-21(24,25)10-14(19)11-22(26,27)18-15-7-6-13(4-3-5-17(30)31)20(15,2)23(28,29)12-16(18)19/h13-16,18H,3-12H2,1-2H3,(H,30,31)
InChIKeyZYTTUOYGRYKVNG-UHFFFAOYSA-N
MW454.50 g/mol
LogP7.03
Rot. Bonds4

About 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid

4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid (PubChem CID 145266311) has the molecular formula C23H32F6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid
PubChem CID145266311
Molecular FormulaC23H32F6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid
SMILESCC12CCC(F)(F)CC1CC(F)(F)C1C2CC(F)(F)C2(C)C(CCCC(=O)O)CCC12
InChIInChI=1S/C23H32F6O2/c1-19-8-9-21(24,25)10-14(19)11-22(26,27)18-15-7-6-13(4-3-5-17(30)31)20(15,2)23(28,29)12-16(18)19/h13-16,18H,3-12H2,1-2H3,(H,30,31)
InChIKeyZYTTUOYGRYKVNG-UHFFFAOYSA-N
XLogP7.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid with MolForge

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Related Compounds

4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145266331
4-[(8S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145266266
methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 171926853
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126641286
methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140901452
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-(15-amino-5-methyl-6-tetracyclo[8.7.1.01,13.05,9]octadecanyl)butanoic acid
CID 156805328
(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 171926737
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
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
ethane;4-(11-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 166480853
4-[(3R,5R,10S,17S)-3-hydroxy-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
CID 145414536

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid?
The IUPAC name of 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid (CID 145266311) is 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid.
What is the SMILES notation for 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid?
The canonical SMILES for 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid is CC12CCC(F)(F)CC1CC(F)(F)C1C2CC(F)(F)C2(C)C(CCCC(=O)O)CCC12.
What is the InChIKey of 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid?
The InChIKey is ZYTTUOYGRYKVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O2/c1-19-8-9-21(24,25)10-14(19)11-22(26,27)18-15-7-6-13(4-3-5-17(30)31)20(15,2)23(28,29)12-16(18)19/h13-16,18H,3-12H2,1-2H3,(H,30,31).
What are the key properties of 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid?
4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid has a molecular weight of 454.50 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoic acid is sourced from PubChem (CID 145266311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).