(8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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

C35H43F5O5S — CID 21138143

IUPAC(8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]2(C)C1=O
InChIInChI=1S/C35H43F5O5S/c1-22-19-30-28-13-9-24-20-25(41)10-14-27(24)31(28)29(21-33(30,2)32(22)42)23-7-11-26(12-8-23)45-16-4-3-5-17-46(43,44)18-6-15-34(36,37)35(38,39)40/h7-8,10-12,14,20,22,28-31,41H,3-6,9,13,15-19,21H2,1-2H3/t22-,28+,29-,30+,31-,33+/m1/s1
InChIKeyDQEJRNFYJNHTJV-SJAJFTFKSA-N
MW670.78 g/mol
LogP8.40
Rot. Bonds12

About (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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 21138143) has the molecular formula C35H43F5O5S and a molecular weight of 670.78 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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 CID21138143
Molecular FormulaC35H43F5O5S
Molecular Weight670.78 g/mol
Exact Mass670.28
IUPAC Name(8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]2(C)C1=O
InChIInChI=1S/C35H43F5O5S/c1-22-19-30-28-13-9-24-20-25(41)10-14-27(24)31(28)29(21-33(30,2)32(22)42)23-7-11-26(12-8-23)45-16-4-3-5-17-46(43,44)18-6-15-34(36,37)35(38,39)40/h7-8,10-12,14,20,22,28-31,41H,3-6,9,13,15-19,21H2,1-2H3/t22-,28+,29-,30+,31-,33+/m1/s1
InChIKeyDQEJRNFYJNHTJV-SJAJFTFKSA-N
XLogP8.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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 21138143) is (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]2(C)C1=O.
What is the InChIKey of (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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 DQEJRNFYJNHTJV-SJAJFTFKSA-N. The full InChI is InChI=1S/C35H43F5O5S/c1-22-19-30-28-13-9-24-20-25(41)10-14-27(24)31(28)29(21-33(30,2)32(22)42)23-7-11-26(12-8-23)45-16-4-3-5-17-46(43,44)18-6-15-34(36,37)35(38,39)40/h7-8,10-12,14,20,22,28-31,41H,3-6,9,13,15-19,21H2,1-2H3/t22-,28+,29-,30+,31-,33+/m1/s1.
What are the key properties of (8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-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)-3-hydroxy-13,16-dimethyl-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 670.78 g/mol, XLogP of 8.40, 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)-3-hydroxy-13,16-dimethyl-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 21138143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).