[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C30H33F3O4 — CID 59757735

IUPAC[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)/C=C/c1cc(CO)ccc1C(F)(F)F
InChIInChI=1S/C30H33F3O4/c1-18(35)37-22-5-7-23-20(16-22)4-6-25-24(23)10-12-28(2)27(25)11-14-29(28,36)13-9-21-15-19(17-34)3-8-26(21)30(31,32)33/h3,5,7-9,13,15-16,24-25,27,34,36H,4,6,10-12,14,17H2,1-2H3/b13-9+/t24?,25?,27?,28-,29-/m0/s1
InChIKeyYAHMPZDZHDPPIQ-IFLTWNEUSA-N
MW514.58 g/mol
LogP6.42
Rot. Bonds4

About [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 59757735) has the molecular formula C30H33F3O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID59757735
Molecular FormulaC30H33F3O4
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)/C=C/c1cc(CO)ccc1C(F)(F)F
InChIInChI=1S/C30H33F3O4/c1-18(35)37-22-5-7-23-20(16-22)4-6-25-24(23)10-12-28(2)27(25)11-14-29(28,36)13-9-21-15-19(17-34)3-8-26(21)30(31,32)33/h3,5,7-9,13,15-16,24-25,27,34,36H,4,6,10-12,14,17H2,1-2H3/b13-9+/t24?,25?,27?,28-,29-/m0/s1
InChIKeyYAHMPZDZHDPPIQ-IFLTWNEUSA-N
XLogP6.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate 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 [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 59757735) is [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)/C=C/c1cc(CO)ccc1C(F)(F)F.
What is the InChIKey of [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is YAHMPZDZHDPPIQ-IFLTWNEUSA-N. The full InChI is InChI=1S/C30H33F3O4/c1-18(35)37-22-5-7-23-20(16-22)4-6-25-24(23)10-12-28(2)27(25)11-14-29(28,36)13-9-21-15-19(17-34)3-8-26(21)30(31,32)33/h3,5,7-9,13,15-16,24-25,27,34,36H,4,6,10-12,14,17H2,1-2H3/b13-9+/t24?,25?,27?,28-,29-/m0/s1.
What are the key properties of [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 514.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 59757735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).