(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C34H40BrF5O5S — CID 21138142

IUPAC(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)C2=O
InChIInChI=1S/C34H40BrF5O5S/c1-32-20-27(30-25-13-9-23(41)18-22(25)8-12-26(30)28(32)19-29(35)31(32)42)21-6-10-24(11-7-21)45-15-3-2-4-16-46(43,44)17-5-14-33(36,37)34(38,39)40/h6-7,9-11,13,18,26-30,41H,2-5,8,12,14-17,19-20H2,1H3/t26-,27+,28-,29+,30+,32-/m0/s1
InChIKeyXPEDLIJAFAGFFT-NFTWDBOBSA-N
MW735.65 g/mol
LogP8.53
Rot. Bonds12

About (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 21138142) has the molecular formula C34H40BrF5O5S and a molecular weight of 735.65 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID21138142
Molecular FormulaC34H40BrF5O5S
Molecular Weight735.65 g/mol
Exact Mass734.17
IUPAC Name(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)C2=O
InChIInChI=1S/C34H40BrF5O5S/c1-32-20-27(30-25-13-9-23(41)18-22(25)8-12-26(30)28(32)19-29(35)31(32)42)21-6-10-24(11-7-21)45-15-3-2-4-16-46(43,44)17-5-14-33(36,37)34(38,39)40/h6-7,9-11,13,18,26-30,41H,2-5,8,12,14-17,19-20H2,1H3/t26-,27+,28-,29+,30+,32-/m0/s1
InChIKeyXPEDLIJAFAGFFT-NFTWDBOBSA-N
XLogP8.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.65
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 21138142) is (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)C2=O.
What is the InChIKey of (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XPEDLIJAFAGFFT-NFTWDBOBSA-N. The full InChI is InChI=1S/C34H40BrF5O5S/c1-32-20-27(30-25-13-9-23(41)18-22(25)8-12-26(30)28(32)19-29(35)31(32)42)21-6-10-24(11-7-21)45-15-3-2-4-16-46(43,44)17-5-14-33(36,37)34(38,39)40/h6-7,9-11,13,18,26-30,41H,2-5,8,12,14-17,19-20H2,1H3/t26-,27+,28-,29+,30+,32-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 735.65 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,16R)-16-bromo-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 21138142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).