ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate

C33H55FO3Si — CID 70178465

IUPACethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
SMILESCCCC[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)OCC)CC[C@H]3[C@H]12
InChIInChI=1S/C33H55FO3Si/c1-10-12-13-22-20-23-21-24(37-38(8,9)31(3,4)5)16-18-32(23,6)26-17-19-33(7)25(28(22)26)14-15-27(33)29(34)30(35)36-11-2/h20,22,24-26,28H,10-19,21H2,1-9H3/t22-,24?,25+,26+,28+,32+,33+/m1/s1
InChIKeyDYZOQULVBKGQHA-HHXRTOGKSA-N
MW546.88 g/mol
LogP9.54
Rot. Bonds7

About ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate

ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate (PubChem CID 70178465) has the molecular formula C33H55FO3Si and a molecular weight of 546.88 g/mol. Its IUPAC name is ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
PubChem CID70178465
Molecular FormulaC33H55FO3Si
Molecular Weight546.88 g/mol
Exact Mass546.39
IUPAC Nameethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
SMILESCCCC[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)OCC)CC[C@H]3[C@H]12
InChIInChI=1S/C33H55FO3Si/c1-10-12-13-22-20-23-21-24(37-38(8,9)31(3,4)5)16-18-32(23,6)26-17-19-33(7)25(28(22)26)14-15-27(33)29(34)30(35)36-11-2/h20,22,24-26,28H,10-19,21H2,1-9H3/t22-,24?,25+,26+,28+,32+,33+/m1/s1
InChIKeyDYZOQULVBKGQHA-HHXRTOGKSA-N
XLogP9.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate (CID 70178465) is ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate is CCCC[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)OCC)CC[C@H]3[C@H]12.
What is the InChIKey of ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?
The InChIKey is DYZOQULVBKGQHA-HHXRTOGKSA-N. The full InChI is InChI=1S/C33H55FO3Si/c1-10-12-13-22-20-23-21-24(37-38(8,9)31(3,4)5)16-18-32(23,6)26-17-19-33(7)25(28(22)26)14-15-27(33)29(34)30(35)36-11-2/h20,22,24-26,28H,10-19,21H2,1-9H3/t22-,24?,25+,26+,28+,32+,33+/m1/s1.
What are the key properties of ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?
ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate has a molecular weight of 546.88 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7S,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate is sourced from PubChem (CID 70178465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).