(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

C24H27F3O6 — CID 22815476

IUPAC(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
SMILESCCC(=O)O[C@]1(C(=O)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(F)C(=O)C[C@@]21C
InChIInChI=1S/C24H27F3O6/c1-5-17(30)33-24(20(31)32)11(2)8-12-13-9-14(25)18-19(26)15(28)6-7-21(18,3)23(13,27)16(29)10-22(12,24)4/h6-7,11-14H,5,8-10H2,1-4H3,(H,31,32)/t11-,12-,13-,14-,21-,22-,23-,24-/m0/s1
InChIKeyDDMOMQFVVGLURQ-QKFNPTOYSA-N
MW468.47 g/mol
LogP3.83
Rot. Bonds3

About (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

(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 (PubChem CID 22815476) has the molecular formula C24H27F3O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22815476
Molecular FormulaC24H27F3O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name(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
SMILESCCC(=O)O[C@]1(C(=O)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(F)C(=O)C[C@@]21C
InChIInChI=1S/C24H27F3O6/c1-5-17(30)33-24(20(31)32)11(2)8-12-13-9-14(25)18-19(26)15(28)6-7-21(18,3)23(13,27)16(29)10-22(12,24)4/h6-7,11-14H,5,8-10H2,1-4H3,(H,31,32)/t11-,12-,13-,14-,21-,22-,23-,24-/m0/s1
InChIKeyDDMOMQFVVGLURQ-QKFNPTOYSA-N
XLogP3.83
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12962579
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382
[(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
[(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,9S,10R,11S,13S,14S,16R,17R)-4,6-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88761101
[(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,17S)-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] propanoate
CID 88759435
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)O[C@]1(C(=O)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(F)C(=O)C[C@@]21C.
What is the InChIKey of (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?
The InChIKey is DDMOMQFVVGLURQ-QKFNPTOYSA-N. The full InChI is InChI=1S/C24H27F3O6/c1-5-17(30)33-24(20(31)32)11(2)8-12-13-9-14(25)18-19(26)15(28)6-7-21(18,3)23(13,27)16(29)10-22(12,24)4/h6-7,11-14H,5,8-10H2,1-4H3,(H,31,32)/t11-,12-,13-,14-,21-,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22815476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).