[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate

C35H40F5NO6 — CID 50995237

IUPAC[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)O[C@H](C)c1ccc([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/C35H40F5NO6/c1-5-16-46-31(44)41-19(2)30(43)47-20(3)21-6-8-22(9-7-21)27-18-32(4)28(14-15-33(32,45)34(36,37)35(38,39)40)26-12-10-23-17-24(42)11-13-25(23)29(26)27/h5-9,17,19-20,26-28,45H,1,10-16,18H2,2-4H3,(H,41,44)/t19-,20+,26?,27+,28?,32-,33-/m0/s1
InChIKeyIYORCEXLSQCHOE-OSTQKHNBSA-N
MW665.70 g/mol
LogP7.42
Rot. Bonds8

About [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate

[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 50995237) has the molecular formula C35H40F5NO6 and a molecular weight of 665.70 g/mol. Its IUPAC name is [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID50995237
Molecular FormulaC35H40F5NO6
Molecular Weight665.70 g/mol
Exact Mass665.28
IUPAC Name[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)O[C@H](C)c1ccc([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/C35H40F5NO6/c1-5-16-46-31(44)41-19(2)30(43)47-20(3)21-6-8-22(9-7-21)27-18-32(4)28(14-15-33(32,45)34(36,37)35(38,39)40)26-12-10-23-17-24(42)11-13-25(23)29(26)27/h5-9,17,19-20,26-28,45H,1,10-16,18H2,2-4H3,(H,41,44)/t19-,20+,26?,27+,28?,32-,33-/m0/s1
InChIKeyIYORCEXLSQCHOE-OSTQKHNBSA-N
XLogP7.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate (CID 50995237) is [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](C)C(=O)O[C@H](C)c1ccc([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 [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is IYORCEXLSQCHOE-OSTQKHNBSA-N. The full InChI is InChI=1S/C35H40F5NO6/c1-5-16-46-31(44)41-19(2)30(43)47-20(3)21-6-8-22(9-7-21)27-18-32(4)28(14-15-33(32,45)34(36,37)35(38,39)40)26-12-10-23-17-24(42)11-13-25(23)29(26)27/h5-9,17,19-20,26-28,45H,1,10-16,18H2,2-4H3,(H,41,44)/t19-,20+,26?,27+,28?,32-,33-/m0/s1.
What are the key properties of [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
[(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 665.70 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[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]ethyl] (2S)-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 50995237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).