[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H28Cl2F2O4S — CID 22815457

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIInChI=1S/C24H28Cl2F2O4S/c1-11-8-13-14-9-15(27)18-19(28)16(30)6-7-21(18,3)23(14,26)17(25)10-22(13,4)24(11,20(33)31-5)32-12(2)29/h6-7,11,13-15,17H,8-10H2,1-5H3/t11-,13-,14-,15-,17-,21-,22-,23-,24-/m0/s1
InChIKeyXQXCIYJMYYGPTQ-YYPCDCRVSA-N
MW521.45 g/mol
LogP5.64
Rot. Bonds2

About [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22815457) has the molecular formula C24H28Cl2F2O4S and a molecular weight of 521.45 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22815457
Molecular FormulaC24H28Cl2F2O4S
Molecular Weight521.45 g/mol
Exact Mass520.11
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C
InChIInChI=1S/C24H28Cl2F2O4S/c1-11-8-13-14-9-15(27)18-19(28)16(30)6-7-21(18,3)23(14,26)17(25)10-22(13,4)24(11,20(33)31-5)32-12(2)29/h6-7,11,13-15,17H,8-10H2,1-5H3/t11-,13-,14-,15-,17-,21-,22-,23-,24-/m0/s1
InChIKeyXQXCIYJMYYGPTQ-YYPCDCRVSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9,11-dichloro-4,6-difluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70571940
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70562311
(8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88798893
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-17,19-difluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816446
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-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 22816419
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816452
(6S,8S,9R,10S,13S,14S,16S,17R)-4,6,9-trifluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815476
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 88760152
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-4,6,9-trifluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70560905
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88761202
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88761195

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22815457) is [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is COC(=S)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is XQXCIYJMYYGPTQ-YYPCDCRVSA-N. The full InChI is InChI=1S/C24H28Cl2F2O4S/c1-11-8-13-14-9-15(27)18-19(28)16(30)6-7-21(18,3)23(14,26)17(25)10-22(13,4)24(11,20(33)31-5)32-12(2)29/h6-7,11,13-15,17H,8-10H2,1-5H3/t11-,13-,14-,15-,17-,21-,22-,23-,24-/m0/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 521.45 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-4,6-difluoro-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22815457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).