(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

C22H26Cl2F2O3 — CID 70571940

IUPAC(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
SMILESCC(=O)[C@@]1(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/C22H26Cl2F2O3/c1-10-7-12-13-8-14(25)17-18(26)15(28)5-6-19(17,3)21(13,24)16(23)9-20(12,4)22(10,29)11(2)27/h5-6,10,12-14,16,29H,7-9H2,1-4H3/t10-,12+,13+,14+,16+,19+,20+,21+,22+/m1/s1
InChIKeySVKAINQFMAUGNK-HRGDYILZSA-N
MW447.35 g/mol
LogP4.68
Rot. Bonds1

About (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

(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 (PubChem CID 70571940) has the molecular formula C22H26Cl2F2O3 and a molecular weight of 447.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70571940
Molecular FormulaC22H26Cl2F2O3
Molecular Weight447.35 g/mol
Exact Mass446.12
IUPAC Name(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
SMILESCC(=O)[C@@]1(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/C22H26Cl2F2O3/c1-10-7-12-13-8-14(25)17-18(26)15(28)5-6-19(17,3)21(13,24)16(23)9-20(12,4)22(10,29)11(2)27/h5-6,10,12-14,16,29H,7-9H2,1-4H3/t10-,12+,13+,14+,16+,19+,20+,21+,22+/m1/s1
InChIKeySVKAINQFMAUGNK-HRGDYILZSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(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,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,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-4-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70562558
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@]1(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,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?
The InChIKey is SVKAINQFMAUGNK-HRGDYILZSA-N. The full InChI is InChI=1S/C22H26Cl2F2O3/c1-10-7-12-13-8-14(25)17-18(26)15(28)5-6-19(17,3)21(13,24)16(23)9-20(12,4)22(10,29)11(2)27/h5-6,10,12-14,16,29H,7-9H2,1-4H3/t10-,12+,13+,14+,16+,19+,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.35 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70571940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).