[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate

C22H27ClF2O4 — CID 22810560

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1
InChIInChI=1S/C22H27ClF2O4/c1-11(26)29-10-12-6-13-14-7-15(24)18-19(23)16(27)4-5-21(18,3)22(14,25)17(28)9-20(13,2)8-12/h4-5,12-15,17,28H,6-10H2,1-3H3/t12-,13+,14+,15+,17+,20+,21+,22+/m1/s1
InChIKeyFVAZFSKNSMIXHF-JSWOLJIJSA-N
MW428.90 g/mol
LogP4.05
Rot. Bonds2

About [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate

[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate (PubChem CID 22810560) has the molecular formula C22H27ClF2O4 and a molecular weight of 428.90 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
PubChem CID22810560
Molecular FormulaC22H27ClF2O4
Molecular Weight428.90 g/mol
Exact Mass428.16
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1
InChIInChI=1S/C22H27ClF2O4/c1-11(26)29-10-12-6-13-14-7-15(24)18-19(23)16(27)4-5-21(18,3)22(14,25)17(28)9-20(13,2)8-12/h4-5,12-15,17,28H,6-10H2,1-3H3/t12-,13+,14+,15+,17+,20+,21+,22+/m1/s1
InChIKeyFVAZFSKNSMIXHF-JSWOLJIJSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate with MolForge

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Related Compounds

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22810555
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816426
[(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
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 23235842
O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88803900
ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22815560
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22815584
O-ethyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88764706
[(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
[2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
CID 70561291
[(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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate (CID 22810560) is [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate?
The InChIKey is FVAZFSKNSMIXHF-JSWOLJIJSA-N. The full InChI is InChI=1S/C22H27ClF2O4/c1-11(26)29-10-12-6-13-14-7-15(24)18-19(23)16(27)4-5-21(18,3)22(14,25)17(28)9-20(13,2)8-12/h4-5,12-15,17,28H,6-10H2,1-3H3/t12-,13+,14+,15+,17+,20+,21+,22+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate?
[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate has a molecular weight of 428.90 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate is sourced from PubChem (CID 22810560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).