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

C31H32F3NO4S — CID 58363113

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H32F3NO4S/c1-28-10-7-19(36)13-17(28)3-5-20-22-8-11-30(39,29(22,2)15-24(37)27(20)28)26(38)16-40-25-9-12-35-23-14-18(31(32,33)34)4-6-21(23)25/h4,6-7,9-10,12-14,20,22,24,27,37,39H,3,5,8,11,15-16H2,1-2H3/t20?,22?,24?,27?,28?,29?,30-/m0/s1
InChIKeyVJMBOJYFDMDXNB-QSBNMXSESA-N
MW571.66 g/mol
LogP5.92
Rot. Bonds4

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

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58363113) has the molecular formula C31H32F3NO4S and a molecular weight of 571.66 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58363113
Molecular FormulaC31H32F3NO4S
Molecular Weight571.66 g/mol
Exact Mass571.20
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H32F3NO4S/c1-28-10-7-19(36)13-17(28)3-5-20-22-8-11-30(39,29(22,2)15-24(37)27(20)28)26(38)16-40-25-9-12-35-23-14-18(31(32,33)34)4-6-21(23)25/h4,6-7,9-10,12-14,20,22,24,27,37,39H,3,5,8,11,15-16H2,1-2H3/t20?,22?,24?,27?,28?,29?,30-/m0/s1
InChIKeyVJMBOJYFDMDXNB-QSBNMXSESA-N
XLogP5.92
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-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-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58363113) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VJMBOJYFDMDXNB-QSBNMXSESA-N. The full InChI is InChI=1S/C31H32F3NO4S/c1-28-10-7-19(36)13-17(28)3-5-20-22-8-11-30(39,29(22,2)15-24(37)27(20)28)26(38)16-40-25-9-12-35-23-14-18(31(32,33)34)4-6-21(23)25/h4,6-7,9-10,12-14,20,22,24,27,37,39H,3,5,8,11,15-16H2,1-2H3/t20?,22?,24?,27?,28?,29?,30-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 571.66 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58363113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).