[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

C25H30BrFO8 — CID 22806059

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30BrFO8/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
InChIKeyXJCQOQDBJWQCEX-ANEHLCMRSA-N
MW557.41 g/mol
LogP2.14
Rot. Bonds4

About [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

[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 (PubChem CID 22806059) has the molecular formula C25H30BrFO8 and a molecular weight of 557.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22806059
Molecular FormulaC25H30BrFO8
Molecular Weight557.41 g/mol
Exact Mass556.11
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30BrFO8/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
InChIKeyXJCQOQDBJWQCEX-ANEHLCMRSA-N
XLogP2.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[(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
(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22806061
[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,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-[(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-[(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
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,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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3[C@H](Br)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,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?
The InChIKey is XJCQOQDBJWQCEX-ANEHLCMRSA-N. The full InChI is InChI=1S/C25H30BrFO8/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,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?
[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 has a molecular weight of 557.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22806059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).