2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid

C36H54F5NO4S — CID 162348870

IUPAC2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid
SMILESCN(C)C(C(=O)O)c1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C36H54F5NO4S/c1-34-19-17-28-27-14-13-25(32(33(44)45)42(2)3)23-26(27)22-24(31(28)29(34)15-16-30(34)43)12-9-7-5-4-6-8-10-20-47(46)21-11-18-35(37,38)36(39,40)41/h13-14,23-24,28-32,43H,4-12,15-22H2,1-3H3,(H,44,45)/t24-,28-,29+,30+,31-,32?,34+,47?/m1/s1
InChIKeyFBOJPRLECNYXBJ-XSZDWUDISA-N
MW691.89 g/mol
LogP8.66
Rot. Bonds17

About 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid

2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid (PubChem CID 162348870) has the molecular formula C36H54F5NO4S and a molecular weight of 691.89 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid
PubChem CID162348870
Molecular FormulaC36H54F5NO4S
Molecular Weight691.89 g/mol
Exact Mass691.37
IUPAC Name2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid
SMILESCN(C)C(C(=O)O)c1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C36H54F5NO4S/c1-34-19-17-28-27-14-13-25(32(33(44)45)42(2)3)23-26(27)22-24(31(28)29(34)15-16-30(34)43)12-9-7-5-4-6-8-10-20-47(46)21-11-18-35(37,38)36(39,40)41/h13-14,23-24,28-32,43H,4-12,15-22H2,1-3H3,(H,44,45)/t24-,28-,29+,30+,31-,32?,34+,47?/m1/s1
InChIKeyFBOJPRLECNYXBJ-XSZDWUDISA-N
XLogP8.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.89
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid with MolForge

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Related Compounds

(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,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
(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
2-[[(7R,8R,13S,14S,17S)-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]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489
(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
CID 131878993
CID 131878993
5-[[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl] 2-amino-3-methylbutanoate
CID 166708475
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl] 2-pyrrolidin-1-ylacetate;hydrochloride
CID 162348897
[(7R,8R,13S,14S,17S)-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]phenanthren-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
CID 162460776
[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]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 170160017

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid (CID 162348870) is 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid is CN(C)C(C(=O)O)c1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid?
The InChIKey is FBOJPRLECNYXBJ-XSZDWUDISA-N. The full InChI is InChI=1S/C36H54F5NO4S/c1-34-19-17-28-27-14-13-25(32(33(44)45)42(2)3)23-26(27)22-24(31(28)29(34)15-16-30(34)43)12-9-7-5-4-6-8-10-20-47(46)21-11-18-35(37,38)36(39,40)41/h13-14,23-24,28-32,43H,4-12,15-22H2,1-3H3,(H,44,45)/t24-,28-,29+,30+,31-,32?,34+,47?/m1/s1.
What are the key properties of 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid?
2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid has a molecular weight of 691.89 g/mol, XLogP of 8.66, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[(7R,8R,9S,13S,14S,17S)-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]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 162348870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).