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

C24H28F2O7 — CID 88636706

IUPAC[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
SMILESCOC(=O)O[C@]1(C(=O)CF)[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H28F2O7/c1-12-7-14-15-9-17(28)16-8-13(27)5-6-21(16,2)23(15,26)18(29)10-22(14,3)24(12,19(30)11-25)33-20(31)32-4/h5-6,8,12,14-15,18,29H,7,9-11H2,1-4H3/t12-,14+,15+,18+,21+,22+,23+,24+/m1/s1
InChIKeyIAYMCSBUKUATJY-ORNZJASESA-N
MW466.48 g/mol
LogP2.84
Rot. Bonds3

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

[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate (PubChem CID 88636706) has the molecular formula C24H28F2O7 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
PubChem CID88636706
Molecular FormulaC24H28F2O7
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
SMILESCOC(=O)O[C@]1(C(=O)CF)[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H28F2O7/c1-12-7-14-15-9-17(28)16-8-13(27)5-6-21(16,2)23(15,26)18(29)10-22(14,3)24(12,19(30)11-25)33-20(31)32-4/h5-6,8,12,14-15,18,29H,7,9-11H2,1-4H3/t12-,14+,15+,18+,21+,22+,23+,24+/m1/s1
InChIKeyIAYMCSBUKUATJY-ORNZJASESA-N
XLogP2.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 88636762
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 70491752
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70583522
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88801643
4-O-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] 1-O-methyl butanedioate
CID 70400867
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 88749673
1-O-[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-O-methyl 2-methylpropanedioate
CID 88636494
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 10152535
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate (CID 88636706) is [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate is COC(=O)O[C@]1(C(=O)CF)[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The InChIKey is IAYMCSBUKUATJY-ORNZJASESA-N. The full InChI is InChI=1S/C24H28F2O7/c1-12-7-14-15-9-17(28)16-8-13(27)5-6-21(16,2)23(15,26)18(29)10-22(14,3)24(12,19(30)11-25)33-20(31)32-4/h5-6,8,12,14-15,18,29H,7,9-11H2,1-4H3/t12-,14+,15+,18+,21+,22+,23+,24+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate has a molecular weight of 466.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate is sourced from PubChem (CID 88636706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).