[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

C25H33ClO6 — CID 22805321

IUPAC[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H33ClO6/c1-4-5-19(29)32-25(21(30)22(26)31)11-9-17-16-7-6-14-12-15(27)8-10-23(14,2)20(16)18(28)13-24(17,25)3/h8,10,12,16-18,20,22,28,31H,4-7,9,11,13H2,1-3H3/t16-,17-,18?,20+,22?,23-,24-,25-/m0/s1
InChIKeyRATHZWJSFQIJEI-OPSDAQPMSA-N
MW464.99 g/mol
LogP3.47
Rot. Bonds5

About [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 22805321) has the molecular formula C25H33ClO6 and a molecular weight of 464.99 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID22805321
Molecular FormulaC25H33ClO6
Molecular Weight464.99 g/mol
Exact Mass464.20
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H33ClO6/c1-4-5-19(29)32-25(21(30)22(26)31)11-9-17-16-7-6-14-12-15(27)8-10-23(14,2)20(16)18(28)13-24(17,25)3/h8,10,12,16-18,20,22,28,31H,4-7,9,11,13H2,1-3H3/t16-,17-,18?,20+,22?,23-,24-,25-/m0/s1
InChIKeyRATHZWJSFQIJEI-OPSDAQPMSA-N
XLogP3.47
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 20747184
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 20747198
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
methyl (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 14014520
phenyl 4-[(8S,9S,10R,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoate
CID 67725061
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 22794983
[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 67220791

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 22805321) is [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)C(O)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is RATHZWJSFQIJEI-OPSDAQPMSA-N. The full InChI is InChI=1S/C25H33ClO6/c1-4-5-19(29)32-25(21(30)22(26)31)11-9-17-16-7-6-14-12-15(27)8-10-23(14,2)20(16)18(28)13-24(17,25)3/h8,10,12,16-18,20,22,28,31H,4-7,9,11,13H2,1-3H3/t16-,17-,18?,20+,22?,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 464.99 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 22805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).