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

C23H28ClFO7 — CID 70423821

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(OC(=O)O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H28ClFO7/c1-11-7-14-15-9-17(25)16-8-13(27)5-6-20(16,3)22(15,24)18(28)10-21(14,4)23(11,31-12(2)26)32-19(29)30/h5-6,8,11,14-15,17-18,28H,7,9-10H2,1-4H3,(H,29,30)/t11-,14-,15-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKeyNNWKZCMMBLVRJX-WBUZCWLESA-N
MW470.92 g/mol
LogP3.77
Rot. Bonds2

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

[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70423821) has the molecular formula C23H28ClFO7 and a molecular weight of 470.92 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70423821
Molecular FormulaC23H28ClFO7
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(OC(=O)O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H28ClFO7/c1-11-7-14-15-9-17(25)16-8-13(27)5-6-20(16,3)22(15,24)18(28)10-21(14,4)23(11,31-12(2)26)32-19(29)30/h5-6,8,11,14-15,17-18,28H,7,9-10H2,1-4H3,(H,29,30)/t11-,14-,15-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKeyNNWKZCMMBLVRJX-WBUZCWLESA-N
XLogP3.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 9-chloro-6-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 13066505
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-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] benzoate
CID 70470014
methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 10144270
[(6S,9R,10S,11S,13S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyrrole-2-carboxylate
CID 16738776
[(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
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-(trifluoromethyl)furan-2-carboxylate
CID 89346740
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 88818834
(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67319071
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 11648935
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70423821) is [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(OC(=O)O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NNWKZCMMBLVRJX-WBUZCWLESA-N. The full InChI is InChI=1S/C23H28ClFO7/c1-11-7-14-15-9-17(25)16-8-13(27)5-6-20(16,3)22(15,24)18(28)10-21(14,4)23(11,31-12(2)26)32-19(29)30/h5-6,8,11,14-15,17-18,28H,7,9-10H2,1-4H3,(H,29,30)/t11-,14-,15-,17-,18-,20-,21-,22-,23-/m0/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 470.92 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-carboxyoxy-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70423821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).