[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate

C24H32F2O10S2 — CID 88833666

IUPAC[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC1C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CF
InChIInChI=1S/C24H32F2O10S2/c1-12-8-14-18-20(36-38(5,33)34)19(35-37(4,31)32)15-9-13(27)6-7-21(15,2)23(18,26)16(28)10-22(14,3)24(12,30)17(29)11-25/h9,12,14,18-20,30H,6-8,10-11H2,1-5H3/t12?,14-,18+,19?,20?,21-,22-,23+,24-/m0/s1
InChIKeyLLXUBYUVOLLRTJ-VFAPEFJISA-N
MW582.64 g/mol
LogP1.21
Rot. Bonds6

About [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate

[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate (PubChem CID 88833666) has the molecular formula C24H32F2O10S2 and a molecular weight of 582.64 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
PubChem CID88833666
Molecular FormulaC24H32F2O10S2
Molecular Weight582.64 g/mol
Exact Mass582.14
IUPAC Name[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC1C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CF
InChIInChI=1S/C24H32F2O10S2/c1-12-8-14-18-20(36-38(5,33)34)19(35-37(4,31)32)15-9-13(27)6-7-21(15,2)23(18,26)16(28)10-22(14,3)24(12,30)17(29)11-25/h9,12,14,18-20,30H,6-8,10-11H2,1-5H3/t12?,14-,18+,19?,20?,21-,22-,23+,24-/m0/s1
InChIKeyLLXUBYUVOLLRTJ-VFAPEFJISA-N
XLogP1.21
TPSA158.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate with MolForge

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Related Compounds

[(6S,7R,8R,9R,10S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate
CID 18594212
[2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594217
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594268
[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88834103
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792532
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8R,9S,10R,13S,14S,16R,17R)-6,6-difluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154278585
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
CID 163765874
(6R,8S,9S,10R,11S,13S,14S,17S)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574497

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate?
The IUPAC name of [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate (CID 88833666) is [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate.
What is the SMILES notation for [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate?
The canonical SMILES for [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate is CC1C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CF.
What is the InChIKey of [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate?
The InChIKey is LLXUBYUVOLLRTJ-VFAPEFJISA-N. The full InChI is InChI=1S/C24H32F2O10S2/c1-12-8-14-18-20(36-38(5,33)34)19(35-37(4,31)32)15-9-13(27)6-7-21(15,2)23(18,26)16(28)10-22(14,3)24(12,30)17(29)11-25/h9,12,14,18-20,30H,6-8,10-11H2,1-5H3/t12?,14-,18+,19?,20?,21-,22-,23+,24-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate?
[(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate has a molecular weight of 582.64 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6-methylsulfonyloxy-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-7-yl] methanesulfonate is sourced from PubChem (CID 88833666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).