(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H33F3O4S — CID 58362952

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H33F3O4S/c1-25-11-9-18(32)13-17(25)5-8-20-21-10-12-27(35,26(21,2)14-22(33)24(20)25)23(34)15-36-19-6-3-16(4-7-19)28(29,30)31/h3-4,6-7,13,20-22,24,33,35H,5,8-12,14-15H2,1-2H3/t20?,21?,22?,24?,25?,26?,27-/m0/s1
InChIKeyIMDVOCFDJUOLDL-SDIWSYKXSA-N
MW522.63 g/mol
LogP5.60
Rot. Bonds4

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362952) has the molecular formula C28H33F3O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID58362952
Molecular FormulaC28H33F3O4S
Molecular Weight522.63 g/mol
Exact Mass522.21
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H33F3O4S/c1-25-11-9-18(32)13-17(25)5-8-20-21-10-12-27(35,26(21,2)14-22(33)24(20)25)23(34)15-36-19-6-3-16(4-7-19)28(29,30)31/h3-4,6-7,13,20-22,24,33,35H,5,8-12,14-15H2,1-2H3/t20?,21?,22?,24?,25?,26?,27-/m0/s1
InChIKeyIMDVOCFDJUOLDL-SDIWSYKXSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 58362952) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IMDVOCFDJUOLDL-SDIWSYKXSA-N. The full InChI is InChI=1S/C28H33F3O4S/c1-25-11-9-18(32)13-17(25)5-8-20-21-10-12-27(35,26(21,2)14-22(33)24(20)25)23(34)15-36-19-6-3-16(4-7-19)28(29,30)31/h3-4,6-7,13,20-22,24,33,35H,5,8-12,14-15H2,1-2H3/t20?,21?,22?,24?,25?,26?,27-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 522.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[4-(trifluoromethyl)phenyl]sulfanylacetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).