ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C26H33F3O6 — CID 22815560

IUPACethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=C(F)C(=O)C=C[C@@]43C)[C@@H]2C[C@]1(C)OC(=O)CC
InChIInChI=1S/C26H33F3O6/c1-6-18(32)35-25(5)11-14-13-10-15(27)19-20(28)16(30)8-9-24(19,4)26(13,29)17(31)12-23(14,3)21(25)22(33)34-7-2/h8-9,13-15,17,21,31H,6-7,10-12H2,1-5H3/t13-,14-,15-,17-,21+,23-,24-,25-,26-/m0/s1
InChIKeyUQEQFFCCRJHZBS-QSUNLNHUSA-N
MW498.54 g/mol
LogP4.10
Rot. Bonds4

About ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate

ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22815560) has the molecular formula C26H33F3O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Nameethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22815560
Molecular FormulaC26H33F3O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Nameethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=C(F)C(=O)C=C[C@@]43C)[C@@H]2C[C@]1(C)OC(=O)CC
InChIInChI=1S/C26H33F3O6/c1-6-18(32)35-25(5)11-14-13-10-15(27)19-20(28)16(30)8-9-24(19,4)26(13,29)17(31)12-23(14,3)21(25)22(33)34-7-2/h8-9,13-15,17,21,31H,6-7,10-12H2,1-5H3/t13-,14-,15-,17-,21+,23-,24-,25-,26-/m0/s1
InChIKeyUQEQFFCCRJHZBS-QSUNLNHUSA-N
XLogP4.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22815584
[2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
CID 70561291
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22810555
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-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] pentanoate
CID 70560905
[(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
O-ethyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88764706
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 88760152
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 23235842
(6S,8S,9R,10S,13S,14S,16S,17R)-4,6,9-trifluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815476
(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
(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)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
CID 22810560

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 22815560) is ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCOC(=O)[C@@H]1[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=C(F)C(=O)C=C[C@@]43C)[C@@H]2C[C@]1(C)OC(=O)CC.
What is the InChIKey of ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is UQEQFFCCRJHZBS-QSUNLNHUSA-N. The full InChI is InChI=1S/C26H33F3O6/c1-6-18(32)35-25(5)11-14-13-10-15(27)19-20(28)16(30)8-9-24(19,4)26(13,29)17(31)12-23(14,3)21(25)22(33)34-7-2/h8-9,13-15,17,21,31H,6-7,10-12H2,1-5H3/t13-,14-,15-,17-,21+,23-,24-,25-,26-/m0/s1.
What are the key properties of ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22815560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).