[(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

C37H56F5NO4S — CID 166708475

IUPAC[(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
SMILESCC(C)C(N)C(=O)Oc1ccc2c(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/C37H56F5NO4S/c1-24(2)33(43)34(45)47-27-13-14-28-26(23-27)22-25(32-29(28)17-19-35(3)30(32)15-16-31(35)44)12-9-7-5-4-6-8-10-20-48(46)21-11-18-36(38,39)37(40,41)42/h13-14,23-25,29-33,44H,4-12,15-22,43H2,1-3H3/t25-,29-,30+,31+,32-,33?,35+,48?/m1/s1
InChIKeyGWICSCWXCRSHTJ-NXSPMWLGSA-N
MW705.91 g/mol
LogP8.87
Rot. Bonds17

About [(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

[(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 (PubChem CID 166708475) has the molecular formula C37H56F5NO4S and a molecular weight of 705.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166708475
Molecular FormulaC37H56F5NO4S
Molecular Weight705.91 g/mol
Exact Mass705.39
IUPAC Name[(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
SMILESCC(C)C(N)C(=O)Oc1ccc2c(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/C37H56F5NO4S/c1-24(2)33(43)34(45)47-27-13-14-28-26(23-27)22-25(32-29(28)17-19-35(3)30(32)15-16-31(35)44)12-9-7-5-4-6-8-10-20-48(46)21-11-18-36(38,39)37(40,41)42/h13-14,23-25,29-33,44H,4-12,15-22,43H2,1-3H3/t25-,29-,30+,31+,32-,33?,35+,48?/m1/s1
InChIKeyGWICSCWXCRSHTJ-NXSPMWLGSA-N
XLogP8.87
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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,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
[(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,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
(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
[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
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 158357116
[(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
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate
CID 160732957

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(N)C(=O)Oc1ccc2c(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 [(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?
The InChIKey is GWICSCWXCRSHTJ-NXSPMWLGSA-N. The full InChI is InChI=1S/C37H56F5NO4S/c1-24(2)33(43)34(45)47-27-13-14-28-26(23-27)22-25(32-29(28)17-19-35(3)30(32)15-16-31(35)44)12-9-7-5-4-6-8-10-20-48(46)21-11-18-36(38,39)37(40,41)42/h13-14,23-25,29-33,44H,4-12,15-22,43H2,1-3H3/t25-,29-,30+,31+,32-,33?,35+,48?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 705.91 g/mol, XLogP of 8.87, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).