[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

C26H34FIO5 — CID 88801674

IUPAC[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CI)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C26H34FIO5/c1-5-6-22(32)33-26(21(31)14-28)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,27)20(30)13-24(19,26)4/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyLVWLWBIKHVYZEW-JXBUYHFDSA-N
MW572.46 g/mol
LogP4.69
Rot. Bonds5

About [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 88801674) has the molecular formula C26H34FIO5 and a molecular weight of 572.46 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID88801674
Molecular FormulaC26H34FIO5
Molecular Weight572.46 g/mol
Exact Mass572.14
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CI)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C26H34FIO5/c1-5-6-22(32)33-26(21(31)14-28)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,27)20(30)13-24(19,26)4/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyLVWLWBIKHVYZEW-JXBUYHFDSA-N
XLogP4.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 23277346
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 14506513
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 14506625
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801636
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-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] hexadecanoate
CID 165367309
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 88668948

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 88801674) is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)CI)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is LVWLWBIKHVYZEW-JXBUYHFDSA-N. The full InChI is InChI=1S/C26H34FIO5/c1-5-6-22(32)33-26(21(31)14-28)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,27)20(30)13-24(19,26)4/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15?,18-,19-,20?,23-,24-,25-,26-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 572.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 88801674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).