ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate

C39H41F5N2O5 — CID 89262334

IUPACethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H41F5N2O5/c1-3-51-34(48)25-10-13-27(14-11-25)46-35(49)45-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,50)38(40,41)39(42,43)44)30-16-12-26-21-28(47)15-17-29(26)33(30)31/h4-11,13-14,21,30-32,50H,3,12,15-20,22H2,1-2H3,(H2,45,46,49)/b5-4+/t30-,31+,32-,36-,37-/m0/s1
InChIKeySIIAZMFDCIRVQQ-KFADETJUSA-N
MW712.76 g/mol
LogP8.53
Rot. Bonds8

About ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate

ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate (PubChem CID 89262334) has the molecular formula C39H41F5N2O5 and a molecular weight of 712.76 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate
PubChem CID89262334
Molecular FormulaC39H41F5N2O5
Molecular Weight712.76 g/mol
Exact Mass712.29
IUPAC Nameethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H41F5N2O5/c1-3-51-34(48)25-10-13-27(14-11-25)46-35(49)45-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,50)38(40,41)39(42,43)44)30-16-12-26-21-28(47)15-17-29(26)33(30)31/h4-11,13-14,21,30-32,50H,3,12,15-20,22H2,1-2H3,(H2,45,46,49)/b5-4+/t30-,31+,32-,36-,37-/m0/s1
InChIKeySIIAZMFDCIRVQQ-KFADETJUSA-N
XLogP8.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate (CID 89262334) is ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate?
The InChIKey is SIIAZMFDCIRVQQ-KFADETJUSA-N. The full InChI is InChI=1S/C39H41F5N2O5/c1-3-51-34(48)25-10-13-27(14-11-25)46-35(49)45-20-4-5-23-6-8-24(9-7-23)31-22-36(2)32(18-19-37(36,50)38(40,41)39(42,43)44)30-16-12-26-21-28(47)15-17-29(26)33(30)31/h4-11,13-14,21,30-32,50H,3,12,15-20,22H2,1-2H3,(H2,45,46,49)/b5-4+/t30-,31+,32-,36-,37-/m0/s1.
What are the key properties of ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate?
ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate has a molecular weight of 712.76 g/mol, XLogP of 8.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-[4-[(8S,11R,13S,14S,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-enyl]carbamoylamino]benzoate is sourced from PubChem (CID 89262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).