(5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C22H33F3O2 — CID 10178233

About (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 10178233) has the molecular formula C22H33F3O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 10178233
• Molecular Formula: C22H33F3O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24
• IUPAC Name: (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC1C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C(F)(F)F)C3C(C)C[C@@H]2CC1=O
• InChI: InChI=1S/C22H33F3O2/c1-12-9-14-10-17(26)13(2)11-19(14,3)15-5-7-20(4)16(18(12)15)6-8-21(20,27)22(23,24)25/h12-16,18,27H,5-11H2,1-4H3/t12?,13?,14-,15?,16?,18?,19+,20+,21+/m1/s1
• InChIKey: ZTDBCUPNRQQYMR-CDGFOVMBSA-N
• XLogP: 5.38
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 10178233) is (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C(F)(F)F)C3C(C)C[C@@H]2CC1=O.

What is the InChIKey of (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is ZTDBCUPNRQQYMR-CDGFOVMBSA-N. The full InChI is InChI=1S/C22H33F3O2/c1-12-9-14-10-17(26)13(2)11-19(14,3)15-5-7-20(4)16(18(12)15)6-8-21(20,27)22(23,24)25/h12-16,18,27H,5-11H2,1-4H3/t12?,13?,14-,15?,16?,18?,19+,20+,21+/m1/s1.

What are the key properties of (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 386.50 g/mol, XLogP of 5.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10178233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).