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-pentafluorononan-3-ol

C29H39F5O — CID 154233287

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-pentafluorononan-3-ol
SMILESC=C[C@@]12CCc3cc(CCCCCCC(O)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C29H39F5O/c1-3-27-18-14-21-19-20(9-6-4-5-7-11-25(35)28(30,31)29(32,33)34)12-13-22(21)23(27)15-17-26(2)16-8-10-24(26)27/h3,12-13,19,23-25,35H,1,4-11,14-18H2,2H3/t23-,24-,25?,26+,27-/m1/s1
InChIKeySBHNVECUSTYKJD-OSKLNTDESA-N
MW498.62 g/mol
LogP8.54
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-pentafluorononan-3-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-pentafluorononan-3-ol (PubChem CID 154233287) has the molecular formula C29H39F5O and a molecular weight of 498.62 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-pentafluorononan-3-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-pentafluorononan-3-ol
PubChem CID154233287
Molecular FormulaC29H39F5O
Molecular Weight498.62 g/mol
Exact Mass498.29
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-pentafluorononan-3-ol
SMILESC=C[C@@]12CCc3cc(CCCCCCC(O)C(F)(F)C(F)(F)F)ccc3[C@H]1CC[C@]1(C)CCC[C@H]12
InChIInChI=1S/C29H39F5O/c1-3-27-18-14-21-19-20(9-6-4-5-7-11-25(35)28(30,31)29(32,33)34)12-13-22(21)23(27)15-17-26(2)16-8-10-24(26)27/h3,12-13,19,23-25,35H,1,4-11,14-18H2,2H3/t23-,24-,25?,26+,27-/m1/s1
InChIKeySBHNVECUSTYKJD-OSKLNTDESA-N
XLogP8.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 58.54
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-pentafluorononan-3-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-pentafluorononan-3-ol (CID 154233287) 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-pentafluorononan-3-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-pentafluorononan-3-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-pentafluorononan-3-ol is C=C[C@@]12CCc3cc(CCCCCCC(O)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-pentafluorononan-3-ol?
The InChIKey is SBHNVECUSTYKJD-OSKLNTDESA-N. The full InChI is InChI=1S/C29H39F5O/c1-3-27-18-14-21-19-20(9-6-4-5-7-11-25(35)28(30,31)29(32,33)34)12-13-22(21)23(27)15-17-26(2)16-8-10-24(26)27/h3,12-13,19,23-25,35H,1,4-11,14-18H2,2H3/t23-,24-,25?,26+,27-/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-pentafluorononan-3-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-pentafluorononan-3-ol has a molecular weight of 498.62 g/mol, XLogP of 8.54, 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-pentafluorononan-3-ol is sourced from PubChem (CID 154233287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).