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

C29H33F3O5S — CID 22871645

IUPACtrifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
SMILESCOc1ccc(CCC(=O)[C@H]2CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)OC(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H33F3O5S/c1-28-16-15-23-22-11-9-21(38(34,35)37-29(30,31)32)17-19(22)6-10-24(23)25(28)12-13-26(28)27(33)14-5-18-3-7-20(36-2)8-4-18/h3-4,7-9,11,17,23-26H,5-6,10,12-16H2,1-2H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyMYEXAYPKQHEUPP-CBNWRBMVSA-N
MW550.64 g/mol
LogP6.59
Rot. Bonds7

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

trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (PubChem CID 22871645) has the molecular formula C29H33F3O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
PubChem CID22871645
Molecular FormulaC29H33F3O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Nametrifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
SMILESCOc1ccc(CCC(=O)[C@H]2CC[C@H]3[C@@H]4CCc5cc(S(=O)(=O)OC(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H33F3O5S/c1-28-16-15-23-22-11-9-21(38(34,35)37-29(30,31)32)17-19(22)6-10-24(23)25(28)12-13-26(28)27(33)14-5-18-3-7-20(36-2)8-4-18/h3-4,7-9,11,17,23-26H,5-6,10,12-16H2,1-2H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyMYEXAYPKQHEUPP-CBNWRBMVSA-N
XLogP6.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-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-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (CID 22871645) is trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-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-[3-(4-methoxyphenyl)propanoyl]-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-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is COc1ccc(CCC(=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-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
The InChIKey is MYEXAYPKQHEUPP-CBNWRBMVSA-N. The full InChI is InChI=1S/C29H33F3O5S/c1-28-16-15-23-22-11-9-21(38(34,35)37-29(30,31)32)17-19(22)6-10-24(23)25(28)12-13-26(28)27(33)14-5-18-3-7-20(36-2)8-4-18/h3-4,7-9,11,17,23-26H,5-6,10,12-16H2,1-2H3/t23-,24-,25+,26-,28+/m1/s1.
What are the key properties of trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
trifluoromethyl (8S,9S,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate has a molecular weight of 550.64 g/mol, XLogP of 6.59, 7 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-[3-(4-methoxyphenyl)propanoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is sourced from PubChem (CID 22871645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).