(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H36F4O4S — CID 89473045

IUPAC(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCS(=O)(=O)c1ccc(C2C[C@@]3(C)C(CC[C@@]3(OC)C(F)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C30H36F4O4S/c1-5-39(36,37)21-10-6-18(7-11-21)24-17-27(2)25(14-15-29(27,38-4)30(33,34)28(3,31)32)23-12-8-19-16-20(35)9-13-22(19)26(23)24/h6-7,10-11,16,23-25H,5,8-9,12-15,17H2,1-4H3/t23?,24?,25?,27-,29-/m0/s1
InChIKeyXBXCDMZQSIUJDS-BVKLZXPISA-N
MW568.67 g/mol
LogP7.06
Rot. Bonds6

About (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89473045) has the molecular formula C30H36F4O4S and a molecular weight of 568.67 g/mol. Its IUPAC name is (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89473045
Molecular FormulaC30H36F4O4S
Molecular Weight568.67 g/mol
Exact Mass568.23
IUPAC Name(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCS(=O)(=O)c1ccc(C2C[C@@]3(C)C(CC[C@@]3(OC)C(F)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C30H36F4O4S/c1-5-39(36,37)21-10-6-18(7-11-21)24-17-27(2)25(14-15-29(27,38-4)30(33,34)28(3,31)32)23-12-8-19-16-20(35)9-13-22(19)26(23)24/h6-7,10-11,16,23-25H,5,8-9,12-15,17H2,1-4H3/t23?,24?,25?,27-,29-/m0/s1
InChIKeyXBXCDMZQSIUJDS-BVKLZXPISA-N
XLogP7.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89473045) is (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCS(=O)(=O)c1ccc(C2C[C@@]3(C)C(CC[C@@]3(OC)C(F)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XBXCDMZQSIUJDS-BVKLZXPISA-N. The full InChI is InChI=1S/C30H36F4O4S/c1-5-39(36,37)21-10-6-18(7-11-21)24-17-27(2)25(14-15-29(27,38-4)30(33,34)28(3,31)32)23-12-8-19-16-20(35)9-13-22(19)26(23)24/h6-7,10-11,16,23-25H,5,8-9,12-15,17H2,1-4H3/t23?,24?,25?,27-,29-/m0/s1.
What are the key properties of (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 568.67 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89473045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).