(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C32H46F5NO2S — CID 15838153

IUPAC(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H46F5NO2S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-41-18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+/m1/s1
InChIKeyKAZVMXITFLUZLJ-UMSPOXMLSA-N
MW603.78 g/mol
LogP8.35
Rot. Bonds14

About (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15838153) has the molecular formula C32H46F5NO2S and a molecular weight of 603.78 g/mol. Its IUPAC name is (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15838153
Molecular FormulaC32H46F5NO2S
Molecular Weight603.78 g/mol
Exact Mass603.32
IUPAC Name(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H46F5NO2S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-41-18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+/m1/s1
InChIKeyKAZVMXITFLUZLJ-UMSPOXMLSA-N
XLogP8.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 88536650
[(7R,13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] sulfamate
CID 11262601
[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
CID 54744028
(1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol
CID 57147993
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542229
(7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane
CID 143178590
(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
(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 88996175
11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10283599
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23519816

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15838153) is (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KAZVMXITFLUZLJ-UMSPOXMLSA-N. The full InChI is InChI=1S/C32H46F5NO2S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-41-18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+/m1/s1.
What are the key properties of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 603.78 g/mol, XLogP of 8.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15838153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).