[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]methyl N-(4-chlorophenyl)carbamate

C34H33ClF5NO4 — CID 50997207

IUPAC[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]methyl N-(4-chlorophenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H33ClF5NO4/c1-31-17-27(20-4-2-19(3-5-20)18-45-30(43)41-23-9-7-22(35)8-10-23)29-25-13-11-24(42)16-21(25)6-12-26(29)28(31)14-15-32(31,44)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,44H,6,11-15,17-18H2,1H3,(H,41,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyZTBUNOFYCJECFF-FMWKCXSCSA-N
MW650.08 g/mol
LogP8.92
Rot. Bonds5

About [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]methyl N-(4-chlorophenyl)carbamate

[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]methyl N-(4-chlorophenyl)carbamate (PubChem CID 50997207) has the molecular formula C34H33ClF5NO4 and a molecular weight of 650.08 g/mol. Its IUPAC name is [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]methyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[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]methyl N-(4-chlorophenyl)carbamate
PubChem CID50997207
Molecular FormulaC34H33ClF5NO4
Molecular Weight650.08 g/mol
Exact Mass649.20
IUPAC Name[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]methyl N-(4-chlorophenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H33ClF5NO4/c1-31-17-27(20-4-2-19(3-5-20)18-45-30(43)41-23-9-7-22(35)8-10-23)29-25-13-11-24(42)16-21(25)6-12-26(29)28(31)14-15-32(31,44)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,44H,6,11-15,17-18H2,1H3,(H,41,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyZTBUNOFYCJECFF-FMWKCXSCSA-N
XLogP8.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.08
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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]methyl N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl N-(4-chlorophenyl)carbamate?
The IUPAC name of [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]methyl N-(4-chlorophenyl)carbamate (CID 50997207) is [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]methyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [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]methyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for [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]methyl N-(4-chlorophenyl)carbamate is C[C@]12C[C@H](c3ccc(COC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of [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]methyl N-(4-chlorophenyl)carbamate?
The InChIKey is ZTBUNOFYCJECFF-FMWKCXSCSA-N. The full InChI is InChI=1S/C34H33ClF5NO4/c1-31-17-27(20-4-2-19(3-5-20)18-45-30(43)41-23-9-7-22(35)8-10-23)29-25-13-11-24(42)16-21(25)6-12-26(29)28(31)14-15-32(31,44)33(36,37)34(38,39)40/h2-5,7-10,16,26-28,44H,6,11-15,17-18H2,1H3,(H,41,43)/t26?,27-,28?,31+,32+/m1/s1.
What are the key properties of [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]methyl N-(4-chlorophenyl)carbamate?
[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]methyl N-(4-chlorophenyl)carbamate has a molecular weight of 650.08 g/mol, XLogP of 8.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 50997207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).