2-[(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)methyl]-3-fluoropropanoic acid

C23H35F3O2 — CID 176949112

IUPAC2-[(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)methyl]-3-fluoropropanoic acid
SMILESCC12CCC3C(C1CCC2CC(CF)C(=O)O)C(F)(F)CC1CCCCC13C
InChIInChI=1S/C23H35F3O2/c1-21-9-4-3-5-16(21)12-23(25,26)19-17-7-6-15(11-14(13-24)20(27)28)22(17,2)10-8-18(19)21/h14-19H,3-13H2,1-2H3,(H,27,28)
InChIKeyQVLCWXYTQUEZFT-UHFFFAOYSA-N
MW400.53 g/mol
LogP6.34
Rot. Bonds4

About 2-[(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)methyl]-3-fluoropropanoic acid

2-[(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)methyl]-3-fluoropropanoic acid (PubChem CID 176949112) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(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)methyl]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[(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)methyl]-3-fluoropropanoic acid
PubChem CID176949112
Molecular FormulaC23H35F3O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[(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)methyl]-3-fluoropropanoic acid
SMILESCC12CCC3C(C1CCC2CC(CF)C(=O)O)C(F)(F)CC1CCCCC13C
InChIInChI=1S/C23H35F3O2/c1-21-9-4-3-5-16(21)12-23(25,26)19-17-7-6-15(11-14(13-24)20(27)28)22(17,2)10-8-18(19)21/h14-19H,3-13H2,1-2H3,(H,27,28)
InChIKeyQVLCWXYTQUEZFT-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(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)methyl]-3-fluoropropanoic acid with MolForge

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Related Compounds

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
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
2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
CID 142566750
2-[4-(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)pentanoylamino]ethanesulfonic acid
CID 134253677
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
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
(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
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 57260783
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57189301

Frequently Asked Questions

What is the IUPAC name of 2-[(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)methyl]-3-fluoropropanoic acid?
The IUPAC name of 2-[(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)methyl]-3-fluoropropanoic acid (CID 176949112) is 2-[(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)methyl]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[(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)methyl]-3-fluoropropanoic acid?
The canonical SMILES for 2-[(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)methyl]-3-fluoropropanoic acid is CC12CCC3C(C1CCC2CC(CF)C(=O)O)C(F)(F)CC1CCCCC13C.
What is the InChIKey of 2-[(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)methyl]-3-fluoropropanoic acid?
The InChIKey is QVLCWXYTQUEZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O2/c1-21-9-4-3-5-16(21)12-23(25,26)19-17-7-6-15(11-14(13-24)20(27)28)22(17,2)10-8-18(19)21/h14-19H,3-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[(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)methyl]-3-fluoropropanoic acid?
2-[(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)methyl]-3-fluoropropanoic acid has a molecular weight of 400.53 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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)methyl]-3-fluoropropanoic acid is sourced from PubChem (CID 176949112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).