ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate

C33H33F5O4 — CID 88985723

IUPACethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H33F5O4/c1-3-42-28(40)7-5-4-6-20-8-10-21(11-9-20)26-19-30(2)27(16-17-31(30,41)32(34,35)33(36,37)38)25-14-12-22-18-23(39)13-15-24(22)29(25)26/h5,7-11,18,25-27,41H,3,12-17,19H2,1-2H3/b7-5+/t25?,26-,27?,30?,31?/m1/s1
InChIKeyVNMNXLATDKZVAG-NQFZBHLPSA-N
MW588.61 g/mol
LogP6.99
Rot. Bonds4

About ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate

ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate (PubChem CID 88985723) has the molecular formula C33H33F5O4 and a molecular weight of 588.61 g/mol. Its IUPAC name is ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate
PubChem CID88985723
Molecular FormulaC33H33F5O4
Molecular Weight588.61 g/mol
Exact Mass588.23
IUPAC Nameethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H33F5O4/c1-3-42-28(40)7-5-4-6-20-8-10-21(11-9-20)26-19-30(2)27(16-17-31(30,41)32(34,35)33(36,37)38)25-14-12-22-18-23(39)13-15-24(22)29(25)26/h5,7-11,18,25-27,41H,3,12-17,19H2,1-2H3/b7-5+/t25?,26-,27?,30?,31?/m1/s1
InChIKeyVNMNXLATDKZVAG-NQFZBHLPSA-N
XLogP6.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate (CID 88985723) is ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate is CCOC(=O)/C=C/C#Cc1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate?
The InChIKey is VNMNXLATDKZVAG-NQFZBHLPSA-N. The full InChI is InChI=1S/C33H33F5O4/c1-3-42-28(40)7-5-4-6-20-8-10-21(11-9-20)26-19-30(2)27(16-17-31(30,41)32(34,35)33(36,37)38)25-14-12-22-18-23(39)13-15-24(22)29(25)26/h5,7-11,18,25-27,41H,3,12-17,19H2,1-2H3/b7-5+/t25?,26-,27?,30?,31?/m1/s1.
What are the key properties of ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate?
ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate has a molecular weight of 588.61 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[4-[(11R)-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]pent-2-en-4-ynoate is sourced from PubChem (CID 88985723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).