(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate

C20H27F3O4S — CID 14341817

IUPAC(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12
InChIInChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3
InChIKeyDEKMGXMXUJFYPC-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.67
Rot. Bonds2

About (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate

(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate (PubChem CID 14341817) has the molecular formula C20H27F3O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
PubChem CID14341817
Molecular FormulaC20H27F3O4S
Molecular Weight420.49 g/mol
Exact Mass420.16
IUPAC Name(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12
InChIInChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3
InChIKeyDEKMGXMXUJFYPC-UHFFFAOYSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate?
The IUPAC name of (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate (CID 14341817) is (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate is CC12CCC(O)CC1=CCC1C2CCC2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12.
What is the InChIKey of (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate?
The InChIKey is DEKMGXMXUJFYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3.
What are the key properties of (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate?
(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate has a molecular weight of 420.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14341817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).