potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate

C34H48F5KO3S — CID 164724916

IUPACpotassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4c[c-]ccc4[C@H]3CC[C@]12C.[K+]
InChIInChI=1S/C34H48F5O3S.K/c1-24(40)42-30-17-16-29-31-26(23-25-13-9-10-15-27(25)28(31)18-20-32(29,30)2)14-8-6-4-3-5-7-11-21-43(41)22-12-19-33(35,36)34(37,38)39;/h10,13,15,26,28-31H,3-8,11-12,14,16-23H2,1-2H3;/q-1;+1/t26-,28-,29+,30+,31-,32+,43?;/m1./s1
InChIKeyYDJURTYSKUEWJB-TZAJPKTLSA-N
MW670.91 g/mol
LogP6.35
Rot. Bonds15

About potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate

potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate (PubChem CID 164724916) has the molecular formula C34H48F5KO3S and a molecular weight of 670.91 g/mol. Its IUPAC name is potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate.

Molecular Properties

Compound Namepotassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate
PubChem CID164724916
Molecular FormulaC34H48F5KO3S
Molecular Weight670.91 g/mol
Exact Mass670.29
IUPAC Namepotassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4c[c-]ccc4[C@H]3CC[C@]12C.[K+]
InChIInChI=1S/C34H48F5O3S.K/c1-24(40)42-30-17-16-29-31-26(23-25-13-9-10-15-27(25)28(31)18-20-32(29,30)2)14-8-6-4-3-5-7-11-21-43(41)22-12-19-33(35,36)34(37,38)39;/h10,13,15,26,28-31H,3-8,11-12,14,16-23H2,1-2H3;/q-1;+1/t26-,28-,29+,30+,31-,32+,43?;/m1./s1
InChIKeyYDJURTYSKUEWJB-TZAJPKTLSA-N
XLogP6.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.91
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate with MolForge

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Related Compounds

[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155887395
(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 174052297
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 10975112
[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate
CID 118912103
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
CID 143178611
[(7R,8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101001003
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
(3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 134814119

Frequently Asked Questions

What is the IUPAC name of potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate?
The IUPAC name of potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate (CID 164724916) is potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate.
What is the SMILES notation for potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate?
The canonical SMILES for potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4c[c-]ccc4[C@H]3CC[C@]12C.[K+].
What is the InChIKey of potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate?
The InChIKey is YDJURTYSKUEWJB-TZAJPKTLSA-N. The full InChI is InChI=1S/C34H48F5O3S.K/c1-24(40)42-30-17-16-29-31-26(23-25-13-9-10-15-27(25)28(31)18-20-32(29,30)2)14-8-6-4-3-5-7-11-21-43(41)22-12-19-33(35,36)34(37,38)39;/h10,13,15,26,28-31H,3-8,11-12,14,16-23H2,1-2H3;/q-1;+1/t26-,28-,29+,30+,31-,32+,43?;/m1./s1.
What are the key properties of potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate?
potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate has a molecular weight of 670.91 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-id-17-yl] acetate is sourced from PubChem (CID 164724916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).