[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C25H27FO8 — CID 22806117

IUPAC[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C25H27FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h5-9,17-18,21,32H,10-12H2,1-4H3/t17-,18-,21+,22-,23-,24-,25+/m0/s1
InChIKeyUORIRWKPPZYUTE-RLXHSQCYSA-N
MW474.48 g/mol
LogP1.75
Rot. Bonds4

About [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 22806117) has the molecular formula C25H27FO8 and a molecular weight of 474.48 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID22806117
Molecular FormulaC25H27FO8
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C25H27FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h5-9,17-18,21,32H,10-12H2,1-4H3/t17-,18-,21+,22-,23-,24-,25+/m0/s1
InChIKeyUORIRWKPPZYUTE-RLXHSQCYSA-N
XLogP1.75
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(7R,8R,9R,10S,13S,14S,16R,17S)-16-acetyloxy-7,9-difluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806040
[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-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-7,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806038
[2-[(7R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-7-bromo-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806059
[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22810951
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
[2-(16,17-diacetyloxy-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 59223633
[2-[(10S,11S,13S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 68715539
[2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 22810917
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-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 123133941

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 22806117) is [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is UORIRWKPPZYUTE-RLXHSQCYSA-N. The full InChI is InChI=1S/C25H27FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h5-9,17-18,21,32H,10-12H2,1-4H3/t17-,18-,21+,22-,23-,24-,25+/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 474.48 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22806117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).