[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

C24H30BrClO6 — CID 22806087

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H30BrClO6/c1-12-7-16-20-17(26)9-14-8-15(28)5-6-21(14,3)23(20,25)18(29)10-22(16,4)24(12,31)19(30)11-32-13(2)27/h5-6,8,12,16-18,20,29,31H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23-,24+/m1/s1
InChIKeyXYQYDCHDWXJEOA-SNAHIITNSA-N
MW529.86 g/mol
LogP3.11
Rot. Bonds3

About [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

[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 (PubChem CID 22806087) has the molecular formula C24H30BrClO6 and a molecular weight of 529.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22806087
Molecular FormulaC24H30BrClO6
Molecular Weight529.86 g/mol
Exact Mass528.09
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C24H30BrClO6/c1-12-7-16-20-17(26)9-14-8-15(28)5-6-21(14,3)23(20,25)18(29)10-22(16,4)24(12,31)19(30)11-32-13(2)27/h5-6,8,12,16-18,20,29,31H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23-,24+/m1/s1
InChIKeyXYQYDCHDWXJEOA-SNAHIITNSA-N
XLogP3.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88834103
[2-[(9R,11S,16R,17S)-9-bromo-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 167335345
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-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] propanoate
CID 70502594
[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
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,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-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.
What is the InChIKey of [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?
The InChIKey is XYQYDCHDWXJEOA-SNAHIITNSA-N. The full InChI is InChI=1S/C24H30BrClO6/c1-12-7-16-20-17(26)9-14-8-15(28)5-6-21(14,3)23(20,25)18(29)10-22(16,4)24(12,31)19(30)11-32-13(2)27/h5-6,8,12,16-18,20,29,31H,7,9-11H2,1-4H3/t12-,16+,17-,18+,20-,21+,22+,23-,24+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 529.86 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22806087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).