(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

C22H25ClO5 — CID 57150737

IUPAC(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione
SMILESC=C1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C22H25ClO5/c1-11-6-14-13-8-16(25)15-7-12(24)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-23/h4-5,7,13-14,17,19,26,28H,1,6,8-10H2,2-3H3/t13-,14-,17?,19+,20-,21-,22-/m0/s1
InChIKeyCIJPJHTWVFDYLU-ODZIBOKPSA-N
MW404.89 g/mol
LogP2.15
Rot. Bonds2

About (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione

(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 57150737) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID57150737
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione
SMILESC=C1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C22H25ClO5/c1-11-6-14-13-8-16(25)15-7-12(24)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-23/h4-5,7,13-14,17,19,26,28H,1,6,8-10H2,2-3H3/t13-,14-,17?,19+,20-,21-,22-/m0/s1
InChIKeyCIJPJHTWVFDYLU-ODZIBOKPSA-N
XLogP2.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 22793158
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-(2-methylprop-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22791781
chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22806019
[(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
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
[(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
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6,11-trione
CID 70596433
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
chloromethyl (8S,9S,10R,11S,13S,14S,16S,17R)-6-acetyloxy-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22810873
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione (CID 57150737) is (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione is C=C1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is CIJPJHTWVFDYLU-ODZIBOKPSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-11-6-14-13-8-16(25)15-7-12(24)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-23/h4-5,7,13-14,17,19,26,28H,1,6,8-10H2,2-3H3/t13-,14-,17?,19+,20-,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione?
(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 404.89 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 57150737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).