(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol

C34H49F6NO2S — CID 163778165

IUPAC(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol
SMILESCN(CCCCCC1C(F)c2cc(O)ccc2C2CC[C@@]3(C)C(CCC34CC4)C21)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H49F6NO2S/c1-31-14-11-25-24-10-9-23(42)22-27(24)30(35)26(29(25)28(31)12-15-32(31)16-17-32)8-4-3-5-18-41(2)19-7-21-44(43)20-6-13-33(36,37)34(38,39)40/h9-10,22,25-26,28-30,42H,3-8,11-21H2,1-2H3/t25?,26?,28?,29?,30?,31-,44?/m0/s1
InChIKeyMMHISEJGTBRJSM-PRINXLNDSA-N
MW649.83 g/mol
LogP9.33
Rot. Bonds14

About (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol

(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol (PubChem CID 163778165) has the molecular formula C34H49F6NO2S and a molecular weight of 649.83 g/mol. Its IUPAC name is (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol.

Molecular Properties

Compound Name(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol
PubChem CID163778165
Molecular FormulaC34H49F6NO2S
Molecular Weight649.83 g/mol
Exact Mass649.34
IUPAC Name(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol
SMILESCN(CCCCCC1C(F)c2cc(O)ccc2C2CC[C@@]3(C)C(CCC34CC4)C21)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H49F6NO2S/c1-31-14-11-25-24-10-9-23(42)22-27(24)30(35)26(29(25)28(31)12-15-32(31)16-17-32)8-4-3-5-18-41(2)19-7-21-44(43)20-6-13-33(36,37)34(38,39)40/h9-10,22,25-26,28-30,42H,3-8,11-21H2,1-2H3/t25?,26?,28?,29?,30?,31-,44?/m0/s1
InChIKeyMMHISEJGTBRJSM-PRINXLNDSA-N
XLogP9.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol with MolForge

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Related Compounds

(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
CID 58899391
(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
CID 58899399
11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
CID 143088996
(6R,7S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 11445059
(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
(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
(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)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
CID 143089086
3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 22033278
(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
(7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 162603075

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol?
The IUPAC name of (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol (CID 163778165) is (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol.
What is the SMILES notation for (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol?
The canonical SMILES for (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol is CN(CCCCCC1C(F)c2cc(O)ccc2C2CC[C@@]3(C)C(CCC34CC4)C21)CCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol?
The InChIKey is MMHISEJGTBRJSM-PRINXLNDSA-N. The full InChI is InChI=1S/C34H49F6NO2S/c1-31-14-11-25-24-10-9-23(42)22-27(24)30(35)26(29(25)28(31)12-15-32(31)16-17-32)8-4-3-5-18-41(2)19-7-21-44(43)20-6-13-33(36,37)34(38,39)40/h9-10,22,25-26,28-30,42H,3-8,11-21H2,1-2H3/t25?,26?,28?,29?,30?,31-,44?/m0/s1.
What are the key properties of (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol?
(7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol has a molecular weight of 649.83 g/mol, XLogP of 9.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13S)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-ol is sourced from PubChem (CID 163778165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).