trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate

C27H29F3O5S — CID 22871644

About trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate

trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (PubChem CID 22871644) has the molecular formula C27H29F3O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate.

Molecular Properties

• Compound Name: trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
• PubChem CID: 22871644
• Molecular Formula: C27H29F3O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
• SMILES: COc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)OC(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C27H29F3O5S/c1-26-14-13-21-20-10-8-19(36(32,33)35-27(28,29)30)15-17(20)5-9-22(21)23(26)11-12-24(26)25(31)16-3-6-18(34-2)7-4-16/h3-4,6-8,10,15,21-24H,5,9,11-14H2,1-2H3/t21-,22-,23+,24-,26+/m1/s1
• InChIKey: WSJWZYHZCWUTIK-XCVFGXLCSA-N
• XLogP: 6.28
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?

The IUPAC name of trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (CID 22871644) is trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate.

What is the SMILES notation for trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?

The canonical SMILES for trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is COc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)OC(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1.

What is the InChIKey of trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?

The InChIKey is WSJWZYHZCWUTIK-XCVFGXLCSA-N. The full InChI is InChI=1S/C27H29F3O5S/c1-26-14-13-21-20-10-8-19(36(32,33)35-27(28,29)30)15-17(20)5-9-22(21)23(26)11-12-24(26)25(31)16-3-6-18(34-2)7-4-16/h3-4,6-8,10,15,21-24H,5,9,11-14H2,1-2H3/t21-,22-,23+,24-,26+/m1/s1.

What are the key properties of trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?

trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate has a molecular weight of 522.59 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is sourced from PubChem (CID 22871644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).