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-ynyl N-benzylcarbamate

C37H36F5NO4 — CID 50898955

IUPAC3-[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-ynyl N-benzylcarbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H36F5NO4/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-47-33(45)43-22-24-6-3-2-4-7-24)32-28-16-14-27(44)20-26(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h2-4,6-7,9-12,20,29-31,46H,13-19,21-22H2,1H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyJZTJRESZHLZJDW-DBKASDSYSA-N
MW653.69 g/mol
LogP7.79
Rot. Bonds5

About 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-ynyl N-benzylcarbamate

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-ynyl N-benzylcarbamate (PubChem CID 50898955) has the molecular formula C37H36F5NO4 and a molecular weight of 653.69 g/mol. Its IUPAC name is 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-ynyl N-benzylcarbamate.

Molecular Properties

Compound Name3-[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-ynyl N-benzylcarbamate
PubChem CID50898955
Molecular FormulaC37H36F5NO4
Molecular Weight653.69 g/mol
Exact Mass653.26
IUPAC Name3-[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-ynyl N-benzylcarbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H36F5NO4/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-47-33(45)43-22-24-6-3-2-4-7-24)32-28-16-14-27(44)20-26(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h2-4,6-7,9-12,20,29-31,46H,13-19,21-22H2,1H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyJZTJRESZHLZJDW-DBKASDSYSA-N
XLogP7.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-ynyl N-benzylcarbamate?
The IUPAC name of 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-ynyl N-benzylcarbamate (CID 50898955) is 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-ynyl N-benzylcarbamate.
What is the SMILES notation for 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-ynyl N-benzylcarbamate?
The canonical SMILES for 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-ynyl N-benzylcarbamate is C[C@]12C[C@H](c3ccc(C#CCOC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 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-ynyl N-benzylcarbamate?
The InChIKey is JZTJRESZHLZJDW-DBKASDSYSA-N. The full InChI is InChI=1S/C37H36F5NO4/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-47-33(45)43-22-24-6-3-2-4-7-24)32-28-16-14-27(44)20-26(28)13-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h2-4,6-7,9-12,20,29-31,46H,13-19,21-22H2,1H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1.
What are the key properties of 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-ynyl N-benzylcarbamate?
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-ynyl N-benzylcarbamate has a molecular weight of 653.69 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-ynyl N-benzylcarbamate is sourced from PubChem (CID 50898955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).