[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

C24H29BrClFO5 — CID 22806096

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H29BrClFO5/c1-12-7-16-20-17(26)9-14-8-15(29)5-6-21(14,3)24(20,27)18(30)10-22(16,4)23(12,25)19(31)11-32-13(2)28/h5-6,8,12,16-18,20,30H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyMTYDAJVQSTWNLX-MEZOVARUSA-N
MW531.85 g/mol
LogP4.09
Rot. Bonds3

About [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

[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 (PubChem CID 22806096) has the molecular formula C24H29BrClFO5 and a molecular weight of 531.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22806096
Molecular FormulaC24H29BrClFO5
Molecular Weight531.85 g/mol
Exact Mass530.09
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H29BrClFO5/c1-12-7-16-20-17(26)9-14-8-15(29)5-6-21(14,3)24(20,27)18(30)10-22(16,4)23(12,25)19(31)11-32-13(2)28/h5-6,8,12,16-18,20,30H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyMTYDAJVQSTWNLX-MEZOVARUSA-N
XLogP4.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17R)-9-bromo-7-chloro-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 22806087
[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-[(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-[(7S,8R,9R,10S,11S,13S,14S,16R,17R)-9-chloro-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805986
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-[(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
[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22806064
(8S,10S,11S,13S,14S,16R,17R)-17-bromo-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6454158
[2-[(8R,9R,11S,13S,14S,16S)-9-bromo-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 169435303

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [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?
The InChIKey is MTYDAJVQSTWNLX-MEZOVARUSA-N. The full InChI is InChI=1S/C24H29BrClFO5/c1-12-7-16-20-17(26)9-14-8-15(29)5-6-21(14,3)24(20,27)18(30)10-22(16,4)23(12,25)19(31)11-32-13(2)28/h5-6,8,12,16-18,20,30H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 531.85 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22806096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).