(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione

C22H24F2O4 — CID 57009370

IUPAC(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C22H24F2O4/c1-11-7-13-14-8-16(23)15-9-17(26)18(27)10-20(15,4)21(14,24)6-5-19(13,3)22(11,28)12(2)25/h8-9,13-14,28H,1,5-7,10H2,2-4H3/t13-,14-,19-,20-,21+,22-/m0/s1
InChIKeySISLFVMXXHBMAP-ZMZASOQOSA-N
MW390.43 g/mol
LogP3.35
Rot. Bonds1

About (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione

(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione (PubChem CID 57009370) has the molecular formula C22H24F2O4 and a molecular weight of 390.43 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione
PubChem CID57009370
Molecular FormulaC22H24F2O4
Molecular Weight390.43 g/mol
Exact Mass390.16
IUPAC Name(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C22H24F2O4/c1-11-7-13-14-8-16(23)15-9-17(26)18(27)10-20(15,4)21(14,24)6-5-19(13,3)22(11,28)12(2)25/h8-9,13-14,28H,1,5-7,10H2,2-4H3/t13-,14-,19-,20-,21+,22-/m0/s1
InChIKeySISLFVMXXHBMAP-ZMZASOQOSA-N
XLogP3.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57086689
(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 57074038
(8S,9R,10S,13S,14S,17R)-9-fluoro-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 57278964
(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 70537707
(6S,8S,9R,10S,11R,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793222
(8S,10R,13S,14S,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 70468257
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22793428
(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione
CID 57220247
(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-16-methylidene-3-oxo-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710664
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22793426

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione?
The IUPAC name of (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione (CID 57009370) is (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione.
What is the SMILES notation for (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione?
The canonical SMILES for (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione is C=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(C)=O.
What is the InChIKey of (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione?
The InChIKey is SISLFVMXXHBMAP-ZMZASOQOSA-N. The full InChI is InChI=1S/C22H24F2O4/c1-11-7-13-14-8-16(23)15-9-17(26)18(27)10-20(15,4)21(14,24)6-5-19(13,3)22(11,28)12(2)25/h8-9,13-14,28H,1,5-7,10H2,2-4H3/t13-,14-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione?
(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione has a molecular weight of 390.43 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione is sourced from PubChem (CID 57009370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).