tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate

C35H39F5O5 — CID 88849686

IUPACtert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate
SMILESCC(C)(C)OC(=O)COCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H39F5O5/c1-31(2,3)45-29(42)20-44-17-5-6-21-7-9-22(10-8-21)27-19-32(4)28(15-16-33(32,43)34(36,37)35(38,39)40)26-13-11-23-18-24(41)12-14-25(23)30(26)27/h7-10,18,26-28,43H,11-17,19-20H2,1-4H3/t26?,27-,28?,32+,33+/m1/s1
InChIKeyJGBBPMMGYHVNAL-DDAGIOIQSA-N
MW634.68 g/mol
LogP7.22
Rot. Bonds5

About tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate

tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate (PubChem CID 88849686) has the molecular formula C35H39F5O5 and a molecular weight of 634.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate
PubChem CID88849686
Molecular FormulaC35H39F5O5
Molecular Weight634.68 g/mol
Exact Mass634.27
IUPAC Nametert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate
SMILESCC(C)(C)OC(=O)COCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H39F5O5/c1-31(2,3)45-29(42)20-44-17-5-6-21-7-9-22(10-8-21)27-19-32(4)28(15-16-33(32,43)34(36,37)35(38,39)40)26-13-11-23-18-24(41)12-14-25(23)30(26)27/h7-10,18,26-28,43H,11-17,19-20H2,1-4H3/t26?,27-,28?,32+,33+/m1/s1
InChIKeyJGBBPMMGYHVNAL-DDAGIOIQSA-N
XLogP7.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate 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 tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate (CID 88849686) is tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate is CC(C)(C)OC(=O)COCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate?
The InChIKey is JGBBPMMGYHVNAL-DDAGIOIQSA-N. The full InChI is InChI=1S/C35H39F5O5/c1-31(2,3)45-29(42)20-44-17-5-6-21-7-9-22(10-8-21)27-19-32(4)28(15-16-33(32,43)34(36,37)35(38,39)40)26-13-11-23-18-24(41)12-14-25(23)30(26)27/h7-10,18,26-28,43H,11-17,19-20H2,1-4H3/t26?,27-,28?,32+,33+/m1/s1.
What are the key properties of tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate?
tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate has a molecular weight of 634.68 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate is sourced from PubChem (CID 88849686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).