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]urea

C32H34F5N3O4 — CID 50996680

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]urea
SMILESCc1noc(C)c1NC(=O)Nc1ccc([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/C32H34F5N3O4/c1-16-27(17(2)44-40-16)39-28(42)38-20-7-4-18(5-8-20)24-15-29(3)25(12-13-30(29,43)31(33,34)32(35,36)37)23-10-6-19-14-21(41)9-11-22(19)26(23)24/h4-5,7-8,14,23-25,43H,6,9-13,15H2,1-3H3,(H2,38,39,42)/t23?,24-,25?,29+,30+/m1/s1
InChIKeyBVRNVMZTYYGELG-LRCYIIMBSA-N
MW619.63 g/mol
LogP7.76
Rot. Bonds4

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]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]urea (PubChem CID 50996680) has the molecular formula C32H34F5N3O4 and a molecular weight of 619.63 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]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]urea
PubChem CID50996680
Molecular FormulaC32H34F5N3O4
Molecular Weight619.63 g/mol
Exact Mass619.25
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]urea
SMILESCc1noc(C)c1NC(=O)Nc1ccc([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/C32H34F5N3O4/c1-16-27(17(2)44-40-16)39-28(42)38-20-7-4-18(5-8-20)24-15-29(3)25(12-13-30(29,43)31(33,34)32(35,36)37)23-10-6-19-14-21(41)9-11-22(19)26(23)24/h4-5,7-8,14,23-25,43H,6,9-13,15H2,1-3H3,(H2,38,39,42)/t23?,24-,25?,29+,30+/m1/s1
InChIKeyBVRNVMZTYYGELG-LRCYIIMBSA-N
XLogP7.76
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 57.76
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]urea 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 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]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]urea (CID 50996680) 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]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]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]urea is Cc1noc(C)c1NC(=O)Nc1ccc([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]urea?
The InChIKey is BVRNVMZTYYGELG-LRCYIIMBSA-N. The full InChI is InChI=1S/C32H34F5N3O4/c1-16-27(17(2)44-40-16)39-28(42)38-20-7-4-18(5-8-20)24-15-29(3)25(12-13-30(29,43)31(33,34)32(35,36)37)23-10-6-19-14-21(41)9-11-22(19)26(23)24/h4-5,7-8,14,23-25,43H,6,9-13,15H2,1-3H3,(H2,38,39,42)/t23?,24-,25?,29+,30+/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]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]urea has a molecular weight of 619.63 g/mol, XLogP of 7.76, 4 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]urea is sourced from PubChem (CID 50996680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).