[(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate

C23H24F6O5 — CID 22296646

About [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate

[(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate (PubChem CID 22296646) has the molecular formula C23H24F6O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
• PubChem CID: 22296646
• Molecular Formula: C23H24F6O5
• Molecular Weight: 494.43 g/mol
• Exact Mass: 494.15
• IUPAC Name: [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2C(OC(=O)C(F)(F)F)C[C@]2(C)C(OC(=O)C(F)(F)F)CC[C@@H]12
• InChI: InChI=1S/C23H24F6O5/c1-21-10-16(33-19(30)22(24,25)26)18-13-6-4-12(32-2)9-11(13)3-5-14(18)15(21)7-8-17(21)34-20(31)23(27,28)29/h4,6,9,14-18H,3,5,7-8,10H2,1-2H3/t14-,15-,16?,17?,18+,21-/m0/s1
• InChIKey: CXGFADQQFDDWOA-FERBYDFSSA-N
• XLogP: 5.11
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate (CID 22296646) is [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2C(OC(=O)C(F)(F)F)C[C@]2(C)C(OC(=O)C(F)(F)F)CC[C@@H]12.

What is the InChIKey of [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?

The InChIKey is CXGFADQQFDDWOA-FERBYDFSSA-N. The full InChI is InChI=1S/C23H24F6O5/c1-21-10-16(33-19(30)22(24,25)26)18-13-6-4-12(32-2)9-11(13)3-5-14(18)15(21)7-8-17(21)34-20(31)23(27,28)29/h4,6,9,14-18H,3,5,7-8,10H2,1-2H3/t14-,15-,16?,17?,18+,21-/m0/s1.

What are the key properties of [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate?

[(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate has a molecular weight of 494.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22296646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).