1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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

C39H40F5N3O4 — CID 88994797

IUPAC1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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)c1-c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H40F5N3O4/c1-21-33(22(2)51-47-21)25-8-11-27(12-9-25)46-35(49)45-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,50)38(40,41)39(42,43)44)30-14-10-26-18-28(48)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,50H,10,13-17,19-20H2,1-3H3,(H2,45,46,49)/t30-,31+,32-,36-,37-/m0/s1
InChIKeyLCINSJFMDDIZSN-JSUOZBLFSA-N
MW709.76 g/mol
LogP9.11
Rot. Bonds6

About 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 88994797) has the molecular formula C39H40F5N3O4 and a molecular weight of 709.76 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 CID88994797
Molecular FormulaC39H40F5N3O4
Molecular Weight709.76 g/mol
Exact Mass709.29
IUPAC Name1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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)c1-c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C39H40F5N3O4/c1-21-33(22(2)51-47-21)25-8-11-27(12-9-25)46-35(49)45-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,50)38(40,41)39(42,43)44)30-14-10-26-18-28(48)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,50H,10,13-17,19-20H2,1-3H3,(H2,45,46,49)/t30-,31+,32-,36-,37-/m0/s1
InChIKeyLCINSJFMDDIZSN-JSUOZBLFSA-N
XLogP9.11
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.76
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 88994797) is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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)c1-c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 LCINSJFMDDIZSN-JSUOZBLFSA-N. The full InChI is InChI=1S/C39H40F5N3O4/c1-21-33(22(2)51-47-21)25-8-11-27(12-9-25)46-35(49)45-20-23-4-6-24(7-5-23)31-19-36(3)32(16-17-37(36,50)38(40,41)39(42,43)44)30-14-10-26-18-28(48)13-15-29(26)34(30)31/h4-9,11-12,18,30-32,50H,10,13-17,19-20H2,1-3H3,(H2,45,46,49)/t30-,31+,32-,36-,37-/m0/s1.
What are the key properties of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 709.76 g/mol, XLogP of 9.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[[4-[(8S,11R,13S,14S,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 88994797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).