(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

C21H23Cl3O3 — CID 22793325

IUPAC(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](Cl)[C@@]12Cl
InChIInChI=1S/C21H23Cl3O3/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-22)19(14,2)10-16(23)21(15,18)24/h3-5,7,9,14-16,27H,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKeyMUHNIDKHWRIJFW-BULBTXNYSA-N
MW429.77 g/mol
LogP4.19
Rot. Bonds2

About (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22793325) has the molecular formula C21H23Cl3O3 and a molecular weight of 429.77 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID22793325
Molecular FormulaC21H23Cl3O3
Molecular Weight429.77 g/mol
Exact Mass428.07
IUPAC Name(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](Cl)[C@@]12Cl
InChIInChI=1S/C21H23Cl3O3/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-22)19(14,2)10-16(23)21(15,18)24/h3-5,7,9,14-16,27H,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKeyMUHNIDKHWRIJFW-BULBTXNYSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793353
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793355
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6605
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
9,11-dichloro-17-hydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3465914
disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 169437288
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810596
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 10323902
9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90909396

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (CID 22793325) is (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CCl)[C@@]3(C)C[C@H](Cl)[C@@]12Cl.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MUHNIDKHWRIJFW-BULBTXNYSA-N. The full InChI is InChI=1S/C21H23Cl3O3/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-22)19(14,2)10-16(23)21(15,18)24/h3-5,7,9,14-16,27H,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 429.77 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22793325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).