ethyl 2-[[(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]acetate

C34H39F5N2O5 — CID 89261953

About ethyl 2-[[(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]acetate

ethyl 2-[[(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]acetate (PubChem CID 89261953) has the molecular formula C34H39F5N2O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is ethyl 2-[[(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]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(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]acetate
• PubChem CID: 89261953
• Molecular Formula: C34H39F5N2O5
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.28
• IUPAC Name: ethyl 2-[[(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]acetate
• SMILES: CCOC(=O)CNC(=O)NC/C=C/c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C34H39F5N2O5/c1-3-46-28(43)19-41-30(44)40-16-4-5-20-6-8-21(9-7-20)26-18-31(2)27(14-15-32(31,45)33(35,36)34(37,38)39)25-12-10-22-17-23(42)11-13-24(22)29(25)26/h4-9,17,25-27,45H,3,10-16,18-19H2,1-2H3,(H2,40,41,44)/b5-4+/t25-,26+,27-,31-,32-/m0/s1
• InChIKey: IJIBYNKZPRBGFL-IRIZIUIOSA-N
• XLogP: 6.39
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(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]acetate?

The IUPAC name of ethyl 2-[[(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]acetate (CID 89261953) is ethyl 2-[[(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]acetate.

What is the SMILES notation for ethyl 2-[[(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]acetate?

The canonical SMILES for ethyl 2-[[(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]acetate is CCOC(=O)CNC(=O)NC/C=C/c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of ethyl 2-[[(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]acetate?

The InChIKey is IJIBYNKZPRBGFL-IRIZIUIOSA-N. The full InChI is InChI=1S/C34H39F5N2O5/c1-3-46-28(43)19-41-30(44)40-16-4-5-20-6-8-21(9-7-20)26-18-31(2)27(14-15-32(31,45)33(35,36)34(37,38)39)25-12-10-22-17-23(42)11-13-24(22)29(25)26/h4-9,17,25-27,45H,3,10-16,18-19H2,1-2H3,(H2,40,41,44)/b5-4+/t25-,26+,27-,31-,32-/m0/s1.

What are the key properties of ethyl 2-[[(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]acetate?

ethyl 2-[[(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]acetate has a molecular weight of 650.69 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(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]acetate is sourced from PubChem (CID 89261953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).