(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C35H41F18NO2 — CID 15858651

IUPAC(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O)[C@@]1(C)C[C@@H]2F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H41F18NO2/c1-27-17-23(36)26-21-9-8-20(55)16-19(21)15-18(25(26)22(27)10-11-24(27)56)7-4-3-5-13-54(2)14-6-12-28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53/h8-9,16,18,22-26,55-56H,3-7,10-15,17H2,1-2H3/t18-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyNRAKDZUKEVBRQK-OTHJXEENSA-N
MW849.68 g/mol
LogP11.07
Rot. Bonds16

About (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15858651) has the molecular formula C35H41F18NO2 and a molecular weight of 849.68 g/mol. Its IUPAC name is (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15858651
Molecular FormulaC35H41F18NO2
Molecular Weight849.68 g/mol
Exact Mass849.28
IUPAC Name(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O)[C@@]1(C)C[C@@H]2F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H41F18NO2/c1-27-17-23(36)26-21-9-8-20(55)16-19(21)15-18(25(26)22(27)10-11-24(27)56)7-4-3-5-13-54(2)14-6-12-28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53/h8-9,16,18,22-26,55-56H,3-7,10-15,17H2,1-2H3/t18-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyNRAKDZUKEVBRQK-OTHJXEENSA-N
XLogP11.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.68
LogP ≤ 511.07
H-Bond Donors ≤ 52
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 (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15858651) is (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O)[C@@]1(C)C[C@@H]2F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NRAKDZUKEVBRQK-OTHJXEENSA-N. The full InChI is InChI=1S/C35H41F18NO2/c1-27-17-23(36)26-21-9-8-20(55)16-19(21)15-18(25(26)22(27)10-11-24(27)56)7-4-3-5-13-54(2)14-6-12-28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53/h8-9,16,18,22-26,55-56H,3-7,10-15,17H2,1-2H3/t18-,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 849.68 g/mol, XLogP of 11.07, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,11S,13S,14S,17S)-11-fluoro-7-[5-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(methyl)amino]pentyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15858651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).