[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H31BrF2O7 — CID 70560621

IUPAC[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CC(F)=C4[C@H](F)C(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H31BrF2O7/c1-12-8-15-16-9-17(28)21-22(29)18(32)6-7-23(21,4)25(16,27)19(33)10-24(15,5)26(12,36-14(3)31)20(34)11-35-13(2)30/h6-7,12,15-16,19,22,33H,8-11H2,1-5H3/t12-,15-,16-,19-,22+,23-,24-,25-,26-/m0/s1
InChIKeyQGRDZFPMGRAFIL-UVKQPERBSA-N
MW573.43 g/mol
LogP3.71
Rot. Bonds4

About [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70560621) has the molecular formula C26H31BrF2O7 and a molecular weight of 573.43 g/mol. Its IUPAC name is [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70560621
Molecular FormulaC26H31BrF2O7
Molecular Weight573.43 g/mol
Exact Mass572.12
IUPAC Name[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CC(F)=C4[C@H](F)C(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H31BrF2O7/c1-12-8-15-16-9-17(28)21-22(29)18(32)6-7-23(21,4)25(16,27)19(33)10-24(15,5)26(12,36-14(3)31)20(34)11-35-13(2)30/h6-7,12,15-16,19,22,33H,8-11H2,1-5H3/t12-,15-,16-,19-,22+,23-,24-,25-,26-/m0/s1
InChIKeyQGRDZFPMGRAFIL-UVKQPERBSA-N
XLogP3.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70446434
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
[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
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-14-acetyloxy-8-chloro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 88762722
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91176728
[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
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70562311
[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,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88801643
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70560621) is [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CC(F)=C4[C@H](F)C(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is QGRDZFPMGRAFIL-UVKQPERBSA-N. The full InChI is InChI=1S/C26H31BrF2O7/c1-12-8-15-16-9-17(28)21-22(29)18(32)6-7-23(21,4)25(16,27)19(33)10-24(15,5)26(12,36-14(3)31)20(34)11-35-13(2)30/h6-7,12,15-16,19,22,33H,8-11H2,1-5H3/t12-,15-,16-,19-,22+,23-,24-,25-,26-/m0/s1.
What are the key properties of [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 573.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70560621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).