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

C23H34F4O2 — CID 145266331

IUPAC4-(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
SMILESCC12CCC3C(C1CCC2CCCC(=O)O)C(F)(F)CC1CC(F)(F)CCC13C
InChIInChI=1S/C23H34F4O2/c1-20-9-8-17-19(16(20)7-6-14(20)4-3-5-18(28)29)23(26,27)13-15-12-22(24,25)11-10-21(15,17)2/h14-17,19H,3-13H2,1-2H3,(H,28,29)
InChIKeyVXJCEXGIKRZDEZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.78
Rot. Bonds4

About 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

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 (PubChem CID 145266331) has the molecular formula C23H34F4O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID145266331
Molecular FormulaC23H34F4O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name4-(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
SMILESCC12CCC3C(C1CCC2CCCC(=O)O)C(F)(F)CC1CC(F)(F)CCC13C
InChIInChI=1S/C23H34F4O2/c1-20-9-8-17-19(16(20)7-6-14(20)4-3-5-18(28)29)23(26,27)13-15-12-22(24,25)11-10-21(15,17)2/h14-17,19H,3-13H2,1-2H3,(H,28,29)
InChIKeyVXJCEXGIKRZDEZ-UHFFFAOYSA-N
XLogP6.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-(7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-amine
CID 176949187
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
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
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-[(17S)-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 58725461
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
4-[(8S)-7-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 138654434
4-[(6R,7R,9S)-6,7-dihydroxy-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 142492674
4-(6,7-dihydroxy-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 144848710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC3C(C1CCC2CCCC(=O)O)C(F)(F)CC1CC(F)(F)CCC13C.
What is the InChIKey of 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?
The InChIKey is VXJCEXGIKRZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O2/c1-20-9-8-17-19(16(20)7-6-14(20)4-3-5-18(28)29)23(26,27)13-15-12-22(24,25)11-10-21(15,17)2/h14-17,19H,3-13H2,1-2H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 418.52 g/mol, XLogP of 6.78, 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-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 is sourced from PubChem (CID 145266331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).