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

C23H35F3O2 — CID 145266266

About 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

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 (PubChem CID 145266266) has the molecular formula C23H35F3O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145266266
• Molecular Formula: C23H35F3O2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.26
• IUPAC Name: 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
• SMILES: CC12CCC3[C@H](C1CCC2CCCC(=O)O)C(F)(F)CC1CC(F)CCC13C
• InChI: InChI=1S/C23H35F3O2/c1-21-11-9-18-20(17(21)7-6-14(21)4-3-5-19(27)28)23(25,26)13-15-12-16(24)8-10-22(15,18)2/h14-18,20H,3-13H2,1-2H3,(H,27,28)/t14?,15?,16?,17?,18?,20-,21?,22?/m0/s1
• InChIKey: HBUJJYVXKWHZKW-QMPAGPNCSA-N
• XLogP: 6.48
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC12CCC3[C@H](C1CCC2CCCC(=O)O)C(F)(F)CC1CC(F)CCC13C.

What is the InChIKey of 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?

The InChIKey is HBUJJYVXKWHZKW-QMPAGPNCSA-N. The full InChI is InChI=1S/C23H35F3O2/c1-21-11-9-18-20(17(21)7-6-14(21)4-3-5-19(27)28)23(25,26)13-15-12-16(24)8-10-22(15,18)2/h14-18,20H,3-13H2,1-2H3,(H,27,28)/t14?,15?,16?,17?,18?,20-,21?,22?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 400.53 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145266266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).