9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol

C29H37F7O — CID 154148861

IUPAC9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol
SMILESC=C[C@@]12CCc3cc(CCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C29H37F7O/c1-3-26-17-13-20-18-19(11-12-21(20)22(26)14-16-25(2)15-7-9-23(25)26)8-5-4-6-10-24(37)27(30,31)28(32,33)29(34,35)36/h3,11-12,18,22-24,37H,1,4-10,13-17H2,2H3/t22-,23-,24?,25+,26-/m1/s1
InChIKeyULDVYAQYOSDISJ-CUGQGSCQSA-N
MW534.60 g/mol
LogP8.79
Rot. Bonds9

About 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol

9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol (PubChem CID 154148861) has the molecular formula C29H37F7O and a molecular weight of 534.60 g/mol. Its IUPAC name is 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol.

Molecular Properties

Compound Name9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol
PubChem CID154148861
Molecular FormulaC29H37F7O
Molecular Weight534.60 g/mol
Exact Mass534.27
IUPAC Name9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol
SMILESC=C[C@@]12CCc3cc(CCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C29H37F7O/c1-3-26-17-13-20-18-19(11-12-21(20)22(26)14-16-25(2)15-7-9-23(25)26)8-5-4-6-10-24(37)27(30,31)28(32,33)29(34,35)36/h3,11-12,18,22-24,37H,1,4-10,13-17H2,2H3/t22-,23-,24?,25+,26-/m1/s1
InChIKeyULDVYAQYOSDISJ-CUGQGSCQSA-N
XLogP8.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol?
The IUPAC name of 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol (CID 154148861) is 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol.
What is the SMILES notation for 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol?
The canonical SMILES for 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol is C=C[C@@]12CCc3cc(CCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12.
What is the InChIKey of 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol?
The InChIKey is ULDVYAQYOSDISJ-CUGQGSCQSA-N. The full InChI is InChI=1S/C29H37F7O/c1-3-26-17-13-20-18-19(11-12-21(20)22(26)14-16-25(2)15-7-9-23(25)26)8-5-4-6-10-24(37)27(30,31)28(32,33)29(34,35)36/h3,11-12,18,22-24,37H,1,4-10,13-17H2,2H3/t22-,23-,24?,25+,26-/m1/s1.
What are the key properties of 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol?
9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol has a molecular weight of 534.60 g/mol, XLogP of 8.79, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(8R,9S,13S,14R)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-1,1,1,2,2,3,3-heptafluorononan-4-ol is sourced from PubChem (CID 154148861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).