[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate

C26H39FO6 — CID 88714740

IUPAC[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H39FO6/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/h15-16,18-20,28,30H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,23-,24-,25-,26+/m0/s1
InChIKeyLSSWGEKVSPXBAD-LAGYZDHJSA-N
MW466.59 g/mol
LogP3.55
Rot. Bonds5

About [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 88714740) has the molecular formula C26H39FO6 and a molecular weight of 466.59 g/mol. Its IUPAC name is [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID88714740
Molecular FormulaC26H39FO6
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H39FO6/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/h15-16,18-20,28,30H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,23-,24-,25-,26+/m0/s1
InChIKeyLSSWGEKVSPXBAD-LAGYZDHJSA-N
XLogP3.55
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70502561
[(5R,8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70540730
[(5R,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70504223
sodium;[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;hydride
CID 173423433
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503021
[(8S,9R,10S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70503023
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12848834
[(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
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 88715504
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70503067
[2-[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 12960927

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 88714740) is [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is LSSWGEKVSPXBAD-LAGYZDHJSA-N. The full InChI is InChI=1S/C26H39FO6/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/h15-16,18-20,28,30H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,23-,24-,25-,26+/m0/s1.
What are the key properties of [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 466.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 88714740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).