trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

C23H25Cl3O3 — CID 143598265

IUPACtrichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESC=CCc1c(C(=O)OC(Cl)(Cl)Cl)ccc2c1CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C23H25Cl3O3/c1-3-4-13-14-5-7-17-16(11-12-22(2)19(17)9-10-20(22)27)15(14)6-8-18(13)21(28)29-23(24,25)26/h3,6,8,16-17,19H,1,4-5,7,9-12H2,2H3
InChIKeyWXJXRUIDIYSVHF-UHFFFAOYSA-N
MW455.81 g/mol
LogP6.32
Rot. Bonds3

About trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate

trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 143598265) has the molecular formula C23H25Cl3O3 and a molecular weight of 455.81 g/mol. Its IUPAC name is trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Nametrichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID143598265
Molecular FormulaC23H25Cl3O3
Molecular Weight455.81 g/mol
Exact Mass454.09
IUPAC Nametrichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESC=CCc1c(C(=O)OC(Cl)(Cl)Cl)ccc2c1CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C23H25Cl3O3/c1-3-4-13-14-5-7-17-16(11-12-22(2)19(17)9-10-20(22)27)15(14)6-8-18(13)21(28)29-23(24,25)26/h3,6,8,16-17,19H,1,4-5,7,9-12H2,2H3
InChIKeyWXJXRUIDIYSVHF-UHFFFAOYSA-N
XLogP6.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-bis(prop-2-enyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102312608
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
ethyl 2-[(8R,13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]-2-iminoacetate
CID 155274848
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 57375695

Frequently Asked Questions

What is the IUPAC name of trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate (CID 143598265) is trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is C=CCc1c(C(=O)OC(Cl)(Cl)Cl)ccc2c1CCC1C2CCC2(C)C(=O)CCC12.
What is the InChIKey of trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is WXJXRUIDIYSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3O3/c1-3-4-13-14-5-7-17-16(11-12-22(2)19(17)9-10-20(22)27)15(14)6-8-18(13)21(28)29-23(24,25)26/h3,6,8,16-17,19H,1,4-5,7,9-12H2,2H3.
What are the key properties of trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate?
trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 455.81 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl 13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 143598265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).