[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

C25H30F2O8 — CID 22806038

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30F2O8/c1-12(28)34-11-19(32)25(33)20(35-13(2)29)9-16-21-17(26)8-14-7-15(30)5-6-22(14,3)24(21,27)18(31)10-23(16,25)4/h5-7,16-18,20-21,31,33H,8-11H2,1-4H3/t16-,17+,18-,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyUIVNKZBZKFVANT-ANEHLCMRSA-N
MW496.50 g/mol
LogP1.71
Rot. Bonds4

About [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

[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 (PubChem CID 22806038) has the molecular formula C25H30F2O8 and a molecular weight of 496.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22806038
Molecular FormulaC25H30F2O8
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30F2O8/c1-12(28)34-11-19(32)25(33)20(35-13(2)29)9-16-21-17(26)8-14-7-15(30)5-6-22(14,3)24(21,27)18(31)10-23(16,25)4/h5-7,16-18,20-21,31,33H,8-11H2,1-4H3/t16-,17+,18-,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyUIVNKZBZKFVANT-ANEHLCMRSA-N
XLogP1.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[(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-[(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-[(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,8S,9R,10S,11S,13S,14S,16R,17R)-17-bromo-7-chloro-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] acetate
CID 22806096
[2-[(8S,10S,11S,13S,14S,16S,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 91884660
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
[2-[(8S,9R,10S,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 5284539
[2-[(8S,10S,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 91365153
[2-[(8S,9S,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 12526634
[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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [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?
The InChIKey is UIVNKZBZKFVANT-ANEHLCMRSA-N. The full InChI is InChI=1S/C25H30F2O8/c1-12(28)34-11-19(32)25(33)20(35-13(2)29)9-16-21-17(26)8-14-7-15(30)5-6-22(14,3)24(21,27)18(31)10-23(16,25)4/h5-7,16-18,20-21,31,33H,8-11H2,1-4H3/t16-,17+,18-,20+,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 496.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22806038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).