1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea

C33H36F5N3O4 — CID 89036443

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea
SMILESCc1noc(C)c1NC(=O)NCc1ccc([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/C33H36F5N3O4/c1-17-28(18(2)45-41-17)40-29(43)39-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,44)32(34,35)33(36,37)38)24-10-8-21-14-22(42)9-11-23(21)27(24)25/h4-7,14,24-26,44H,8-13,15-16H2,1-3H3,(H2,39,40,43)/t24?,25-,26?,30+,31+/m1/s1
InChIKeyBDZFAABWUSHKIM-YMWLCYRSSA-N
MW633.66 g/mol
LogP7.44
Rot. Bonds5

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea (PubChem CID 89036443) has the molecular formula C33H36F5N3O4 and a molecular weight of 633.66 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea
PubChem CID89036443
Molecular FormulaC33H36F5N3O4
Molecular Weight633.66 g/mol
Exact Mass633.26
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea
SMILESCc1noc(C)c1NC(=O)NCc1ccc([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/C33H36F5N3O4/c1-17-28(18(2)45-41-17)40-29(43)39-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,44)32(34,35)33(36,37)38)24-10-8-21-14-22(42)9-11-23(21)27(24)25/h4-7,14,24-26,44H,8-13,15-16H2,1-3H3,(H2,39,40,43)/t24?,25-,26?,30+,31+/m1/s1
InChIKeyBDZFAABWUSHKIM-YMWLCYRSSA-N
XLogP7.44
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea (CID 89036443) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea is Cc1noc(C)c1NC(=O)NCc1ccc([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 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea?
The InChIKey is BDZFAABWUSHKIM-YMWLCYRSSA-N. The full InChI is InChI=1S/C33H36F5N3O4/c1-17-28(18(2)45-41-17)40-29(43)39-16-19-4-6-20(7-5-19)25-15-30(3)26(12-13-31(30,44)32(34,35)33(36,37)38)24-10-8-21-14-22(42)9-11-23(21)27(24)25/h4-7,14,24-26,44H,8-13,15-16H2,1-3H3,(H2,39,40,43)/t24?,25-,26?,30+,31+/m1/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea has a molecular weight of 633.66 g/mol, XLogP of 7.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-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]methyl]urea is sourced from PubChem (CID 89036443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).