11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

C36H47F9O4 — CID 162603015

IUPAC11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESC=C1CCC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C36H47F9O4/c1-21-12-15-28-29-25(17-18-32(21,28)2)24-14-13-23(46)20-27(24)30(47)26(29)11-9-7-5-3-4-6-8-10-22(31(48)49)16-19-33(37,38)34(39,40)35(41,42)36(43,44)45/h13-14,20,22,25-26,28-30,46-47H,1,3-12,15-19H2,2H3,(H,48,49)/t22?,25?,26?,28?,29?,30-,32+/m0/s1
InChIKeyYHLKTWNNVLRMIO-WLZHOGCDSA-N
MW714.75 g/mol
LogP10.98
Rot. Bonds16

About 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 162603015) has the molecular formula C36H47F9O4 and a molecular weight of 714.75 g/mol. Its IUPAC name is 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

Compound Name11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
PubChem CID162603015
Molecular FormulaC36H47F9O4
Molecular Weight714.75 g/mol
Exact Mass714.33
IUPAC Name11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESC=C1CCC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C36H47F9O4/c1-21-12-15-28-29-25(17-18-32(21,28)2)24-14-13-23(46)20-27(24)30(47)26(29)11-9-7-5-3-4-6-8-10-22(31(48)49)16-19-33(37,38)34(39,40)35(41,42)36(43,44)45/h13-14,20,22,25-26,28-30,46-47H,1,3-12,15-19H2,2H3,(H,48,49)/t22?,25?,26?,28?,29?,30-,32+/m0/s1
InChIKeyYHLKTWNNVLRMIO-WLZHOGCDSA-N
XLogP10.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid with MolForge

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Related Compounds

10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
CID 143089001
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
11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 53323831
10-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 22718013
(6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 42621178
(2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 90756055
11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 90861207
10-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
CID 163973445
(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
10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 87826404
11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 10283672
(2R)-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 21356103

Frequently Asked Questions

What is the IUPAC name of 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The IUPAC name of 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 162603015) is 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.
What is the SMILES notation for 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The canonical SMILES for 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is C=C1CCC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The InChIKey is YHLKTWNNVLRMIO-WLZHOGCDSA-N. The full InChI is InChI=1S/C36H47F9O4/c1-21-12-15-28-29-25(17-18-32(21,28)2)24-14-13-23(46)20-27(24)30(47)26(29)11-9-7-5-3-4-6-8-10-22(31(48)49)16-19-33(37,38)34(39,40)35(41,42)36(43,44)45/h13-14,20,22,25-26,28-30,46-47H,1,3-12,15-19H2,2H3,(H,48,49)/t22?,25?,26?,28?,29?,30-,32+/m0/s1.
What are the key properties of 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid has a molecular weight of 714.75 g/mol, XLogP of 10.98, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6S,13S)-3,6-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 162603015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).