[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-phenylcarbamate

C34H34F5NO4 — CID 50997028

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-phenylcarbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(21-9-7-20(8-10-21)19-44-30(42)40-23-5-3-2-4-6-23)29-25-14-12-24(41)17-22(25)11-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h2-10,17,26-28,43H,11-16,18-19H2,1H3,(H,40,42)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyGUJZEQIOKBPZHC-FMWKCXSCSA-N
MW615.64 g/mol
LogP8.26
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-phenylcarbamate

[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-phenylcarbamate (PubChem CID 50997028) has the molecular formula C34H34F5NO4 and a molecular weight of 615.64 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-phenylcarbamate.

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-phenylcarbamate
PubChem CID50997028
Molecular FormulaC34H34F5NO4
Molecular Weight615.64 g/mol
Exact Mass615.24
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-phenylcarbamate
SMILESC[C@]12C[C@H](c3ccc(COC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(21-9-7-20(8-10-21)19-44-30(42)40-23-5-3-2-4-6-23)29-25-14-12-24(41)17-22(25)11-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h2-10,17,26-28,43H,11-16,18-19H2,1H3,(H,40,42)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyGUJZEQIOKBPZHC-FMWKCXSCSA-N
XLogP8.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 58.26
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-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylcarbamate?
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-phenylcarbamate (CID 50997028) 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-phenylcarbamate.
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-phenylcarbamate?
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-phenylcarbamate is C[C@]12C[C@H](c3ccc(COC(=O)Nc4ccccc4)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-phenylcarbamate?
The InChIKey is GUJZEQIOKBPZHC-FMWKCXSCSA-N. The full InChI is InChI=1S/C34H34F5NO4/c1-31-18-27(21-9-7-20(8-10-21)19-44-30(42)40-23-5-3-2-4-6-23)29-25-14-12-24(41)17-22(25)11-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h2-10,17,26-28,43H,11-16,18-19H2,1H3,(H,40,42)/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-phenylcarbamate?
[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-phenylcarbamate has a molecular weight of 615.64 g/mol, XLogP of 8.26, 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-phenylcarbamate is sourced from PubChem (CID 50997028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).