ethyl 4-[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-ynoxycarbonylamino]benzoate

C39H38F5NO6 — CID 50899054

IUPACethyl 4-[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-ynoxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OCC#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H38F5NO6/c1-3-50-34(47)25-10-13-27(14-11-25)45-35(48)51-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,49)38(40,41)39(42,43)44)30-16-12-26-21-28(46)15-17-29(26)33(30)31/h6-11,13-14,21,30-32,49H,3,12,15-20,22H2,1-2H3,(H,45,48)/t30?,31-,32?,36+,37+/m1/s1
InChIKeyTYDULDFUWZUFMO-GTYDMHTOSA-N
MW711.72 g/mol
LogP8.29
Rot. Bonds6

About ethyl 4-[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-ynoxycarbonylamino]benzoate

ethyl 4-[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-ynoxycarbonylamino]benzoate (PubChem CID 50899054) has the molecular formula C39H38F5NO6 and a molecular weight of 711.72 g/mol. Its IUPAC name is ethyl 4-[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-ynoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[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-ynoxycarbonylamino]benzoate
PubChem CID50899054
Molecular FormulaC39H38F5NO6
Molecular Weight711.72 g/mol
Exact Mass711.26
IUPAC Nameethyl 4-[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-ynoxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OCC#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H38F5NO6/c1-3-50-34(47)25-10-13-27(14-11-25)45-35(48)51-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,49)38(40,41)39(42,43)44)30-16-12-26-21-28(46)15-17-29(26)33(30)31/h6-11,13-14,21,30-32,49H,3,12,15-20,22H2,1-2H3,(H,45,48)/t30?,31-,32?,36+,37+/m1/s1
InChIKeyTYDULDFUWZUFMO-GTYDMHTOSA-N
XLogP8.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[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-ynoxycarbonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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-ynoxycarbonylamino]benzoate?
The IUPAC name of ethyl 4-[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-ynoxycarbonylamino]benzoate (CID 50899054) is ethyl 4-[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-ynoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 4-[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-ynoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 4-[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-ynoxycarbonylamino]benzoate is CCOC(=O)c1ccc(NC(=O)OCC#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of ethyl 4-[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-ynoxycarbonylamino]benzoate?
The InChIKey is TYDULDFUWZUFMO-GTYDMHTOSA-N. The full InChI is InChI=1S/C39H38F5NO6/c1-3-50-34(47)25-10-13-27(14-11-25)45-35(48)51-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,49)38(40,41)39(42,43)44)30-16-12-26-21-28(46)15-17-29(26)33(30)31/h6-11,13-14,21,30-32,49H,3,12,15-20,22H2,1-2H3,(H,45,48)/t30?,31-,32?,36+,37+/m1/s1.
What are the key properties of ethyl 4-[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-ynoxycarbonylamino]benzoate?
ethyl 4-[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-ynoxycarbonylamino]benzoate has a molecular weight of 711.72 g/mol, XLogP of 8.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[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-ynoxycarbonylamino]benzoate is sourced from PubChem (CID 50899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).