[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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate

C33H35F5N2O5 — CID 50997383

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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
SMILESCc1noc(C)c1NC(=O)OCc1ccc([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/C33H35F5N2O5/c1-17-28(18(2)45-40-17)39-29(42)44-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,43)32(34,35)33(36,37)38)24-10-8-21-14-22(41)9-11-23(21)27(24)25/h4-7,14,24-26,43H,8-13,15-16H2,1-3H3,(H,39,42)/t24?,25-,26?,30+,31+/m1/s1
InChIKeyUEOWEHJVOFOKGD-YMWLCYRSSA-N
MW634.64 g/mol
LogP7.87
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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate (PubChem CID 50997383) has the molecular formula C33H35F5N2O5 and a molecular weight of 634.64 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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
PubChem CID50997383
Molecular FormulaC33H35F5N2O5
Molecular Weight634.64 g/mol
Exact Mass634.25
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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
SMILESCc1noc(C)c1NC(=O)OCc1ccc([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/C33H35F5N2O5/c1-17-28(18(2)45-40-17)39-29(42)44-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,43)32(34,35)33(36,37)38)24-10-8-21-14-22(41)9-11-23(21)27(24)25/h4-7,14,24-26,43H,8-13,15-16H2,1-3H3,(H,39,42)/t24?,25-,26?,30+,31+/m1/s1
InChIKeyUEOWEHJVOFOKGD-YMWLCYRSSA-N
XLogP7.87
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate (CID 50997383) 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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate is Cc1noc(C)c1NC(=O)OCc1ccc([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 [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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate?
The InChIKey is UEOWEHJVOFOKGD-YMWLCYRSSA-N. The full InChI is InChI=1S/C33H35F5N2O5/c1-17-28(18(2)45-40-17)39-29(42)44-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,43)32(34,35)33(36,37)38)24-10-8-21-14-22(41)9-11-23(21)27(24)25/h4-7,14,24-26,43H,8-13,15-16H2,1-3H3,(H,39,42)/t24?,25-,26?,30+,31+/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-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate has a molecular weight of 634.64 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate is sourced from PubChem (CID 50997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).