1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C28H37FO8 — CID 22841429

IUPAC1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCC(=O)O[C@]1(C(=O)OC(C)OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H37FO8/c1-7-23(33)37-28(24(34)36-17(4)35-16(3)30)15(2)12-21-20-9-8-18-13-19(31)10-11-25(18,5)27(20,29)22(32)14-26(21,28)6/h10-11,13,15,17,20-22,32H,7-9,12,14H2,1-6H3/t15-,17?,20-,21-,22-,25-,26-,27-,28-/m0/s1
InChIKeyOZPCGFPOTFEKAG-BPRBGFMESA-N
MW520.59 g/mol
LogP3.75
Rot. Bonds5

About 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22841429) has the molecular formula C28H37FO8 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22841429
Molecular FormulaC28H37FO8
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCC(=O)O[C@]1(C(=O)OC(C)OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H37FO8/c1-7-23(33)37-28(24(34)36-17(4)35-16(3)30)15(2)12-21-20-9-8-18-13-19(31)10-11-25(18,5)27(20,29)22(32)14-26(21,28)6/h10-11,13,15,17,20-22,32H,7-9,12,14H2,1-6H3/t15-,17?,20-,21-,22-,25-,26-,27-,28-/m0/s1
InChIKeyOZPCGFPOTFEKAG-BPRBGFMESA-N
XLogP3.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[(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,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-oxaldehydoyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88792654
[(8S,9R,10S,13S,14S,17R)-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] propanoate
CID 57374814
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propylsulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14506507
[(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] propanoate
CID 12960907
[(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
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-phenoxycarbothioyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 22815681
fluoromethyl (8S,9R,10S,11S,13S,14S,16S,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18394587
methyl (8S,9R,10S,11S,13S,14S,16S,17S)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 137363234
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 22841429) is 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCC(=O)O[C@]1(C(=O)OC(C)OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is OZPCGFPOTFEKAG-BPRBGFMESA-N. The full InChI is InChI=1S/C28H37FO8/c1-7-23(33)37-28(24(34)36-17(4)35-16(3)30)15(2)12-21-20-9-8-18-13-19(31)10-11-25(18,5)27(20,29)22(32)14-26(21,28)6/h10-11,13,15,17,20-22,32H,7-9,12,14H2,1-6H3/t15-,17?,20-,21-,22-,25-,26-,27-,28-/m0/s1.
What are the key properties of 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22841429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).