[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate

C131H183F20N3O22S4 — CID 158331315

IUPAC[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate
SMILESCN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1.COCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCN5CCOCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)OC5CCNCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/2C33H46F5NO5S.C33H47F5O7S.C32H44F5NO5S/c1-31-14-10-26-25-7-6-24(44-30(41)43-23-11-15-39(2)16-12-23)20-22(25)19-21(29(26)27(31)8-9-28(31)40)5-3-17-45(42)18-4-13-32(34,35)33(36,37)38;1-31-12-9-26-25-6-5-24(44-29(41)10-13-39-14-16-43-17-15-39)21-23(25)20-22(30(26)27(31)7-8-28(31)40)4-2-18-45(42)19-3-11-32(34,35)33(36,37)38;1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38;1-30-13-9-25-24-6-5-23(43-29(40)42-22-10-14-38-15-11-22)19-21(24)18-20(28(25)26(30)7-8-27(30)39)4-2-16-44(41)17-3-12-31(33,34)32(35,36)37/h6-7,20-21,23,26-29,40H,3-5,8-19H2,1-2H3;5-6,21-22,26-28,30,40H,2-4,7-20H2,1H3;6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3;5-6,19-20,22,25-28,38-39H,2-4,7-18H2,1H3/t21-,26-,27+,28+,29-,31+,45?;22-,26-,27+,28+,30-,31+,45?;22-,26-,27+,28+,30-,31+,46?;20-,25-,26+,27+,28-,30+,44?/m1111/s1
InChIKeyGQAUUQBGXNBMRY-KDJLZTIWSA-N
MW2660.13 g/mol
LogP26.64
Rot. Bonds49

About [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate

[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate (PubChem CID 158331315) has the molecular formula C131H183F20N3O22S4 and a molecular weight of 2660.13 g/mol. Its IUPAC name is [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate.

Molecular Properties

Compound Name[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate
PubChem CID158331315
Molecular FormulaC131H183F20N3O22S4
Molecular Weight2660.13 g/mol
Exact Mass2658.19
IUPAC Name[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate
SMILESCN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1.COCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCN5CCOCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)OC5CCNCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/2C33H46F5NO5S.C33H47F5O7S.C32H44F5NO5S/c1-31-14-10-26-25-7-6-24(44-30(41)43-23-11-15-39(2)16-12-23)20-22(25)19-21(29(26)27(31)8-9-28(31)40)5-3-17-45(42)18-4-13-32(34,35)33(36,37)38;1-31-12-9-26-25-6-5-24(44-29(41)10-13-39-14-16-43-17-15-39)21-23(25)20-22(30(26)27(31)7-8-28(31)40)4-2-18-45(42)19-3-11-32(34,35)33(36,37)38;1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38;1-30-13-9-25-24-6-5-23(43-29(40)42-22-10-14-38-15-11-22)19-21(24)18-20(28(25)26(30)7-8-27(30)39)4-2-16-44(41)17-3-12-31(33,34)32(35,36)37/h6-7,20-21,23,26-29,40H,3-5,8-19H2,1-2H3;5-6,21-22,26-28,30,40H,2-4,7-20H2,1H3;6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3;5-6,19-20,22,25-28,38-39H,2-4,7-18H2,1H3/t21-,26-,27+,28+,29-,31+,45?;22-,26-,27+,28+,30-,31+,45?;22-,26-,27+,28+,30-,31+,46?;20-,25-,26+,27+,28-,30+,44?/m1111/s1
InChIKeyGQAUUQBGXNBMRY-KDJLZTIWSA-N
XLogP26.64
TPSA328.29 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002660.13
LogP ≤ 526.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate with MolForge

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Related Compounds

[(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,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
[(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] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate
CID 175914900
[(7R,8R,9S,13S,14S)-16-fluoro-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate
CID 176870930
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-amino-3-methylbutanoate
CID 166708475
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5-tetrafluorohexylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170265953
[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
[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
(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

Frequently Asked Questions

What is the IUPAC name of [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate?
The IUPAC name of [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate (CID 158331315) is [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate.
What is the SMILES notation for [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate?
The canonical SMILES for [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate is CN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1.COCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCN5CCOCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)OC5CCNCC5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate?
The InChIKey is GQAUUQBGXNBMRY-KDJLZTIWSA-N. The full InChI is InChI=1S/2C33H46F5NO5S.C33H47F5O7S.C32H44F5NO5S/c1-31-14-10-26-25-7-6-24(44-30(41)43-23-11-15-39(2)16-12-23)20-22(25)19-21(29(26)27(31)8-9-28(31)40)5-3-17-45(42)18-4-13-32(34,35)33(36,37)38;1-31-12-9-26-25-6-5-24(44-29(41)10-13-39-14-16-43-17-15-39)21-23(25)20-22(30(26)27(31)7-8-28(31)40)4-2-18-45(42)19-3-11-32(34,35)33(36,37)38;1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38;1-30-13-9-25-24-6-5-23(43-29(40)42-22-10-14-38-15-11-22)19-21(24)18-20(28(25)26(30)7-8-27(30)39)4-2-16-44(41)17-3-12-31(33,34)32(35,36)37/h6-7,20-21,23,26-29,40H,3-5,8-19H2,1-2H3;5-6,21-22,26-28,30,40H,2-4,7-20H2,1H3;6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3;5-6,19-20,22,25-28,38-39H,2-4,7-18H2,1H3/t21-,26-,27+,28+,29-,31+,45?;22-,26-,27+,28+,30-,31+,45?;22-,26-,27+,28+,30-,31+,46?;20-,25-,26+,27+,28-,30+,44?/m1111/s1.
What are the key properties of [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate?
[(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate has a molecular weight of 2660.13 g/mol, XLogP of 26.64, 49 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-methoxyethoxy)ethoxy]acetate;[(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] (1-methylpiperidin-4-yl) carbonate;[(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] 3-morpholin-4-ylpropanoate;[(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] piperidin-4-yl carbonate is sourced from PubChem (CID 158331315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).