1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea

C35H36F5N3O4 — CID 88710003

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea
SMILESCc1noc(C)c1NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H36F5N3O4/c1-19-30(20(2)47-43-19)42-31(45)41-16-4-5-21-6-8-22(9-7-21)27-18-32(3)28(14-15-33(32,46)34(36,37)35(38,39)40)26-12-10-23-17-24(44)11-13-25(23)29(26)27/h6-9,17,26-28,46H,10-16,18H2,1-3H3,(H2,41,42,45)/t26-,27+,28-,32-,33-/m0/s1
InChIKeyLUIJYTVSRWQZHO-SBMMGGBVSA-N
MW657.68 g/mol
LogP7.29
Rot. Bonds4

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea (PubChem CID 88710003) has the molecular formula C35H36F5N3O4 and a molecular weight of 657.68 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea
PubChem CID88710003
Molecular FormulaC35H36F5N3O4
Molecular Weight657.68 g/mol
Exact Mass657.26
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea
SMILESCc1noc(C)c1NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H36F5N3O4/c1-19-30(20(2)47-43-19)42-31(45)41-16-4-5-21-6-8-22(9-7-21)27-18-32(3)28(14-15-33(32,46)34(36,37)35(38,39)40)26-12-10-23-17-24(44)11-13-25(23)29(26)27/h6-9,17,26-28,46H,10-16,18H2,1-3H3,(H2,41,42,45)/t26-,27+,28-,32-,33-/m0/s1
InChIKeyLUIJYTVSRWQZHO-SBMMGGBVSA-N
XLogP7.29
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea (CID 88710003) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea is Cc1noc(C)c1NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea?
The InChIKey is LUIJYTVSRWQZHO-SBMMGGBVSA-N. The full InChI is InChI=1S/C35H36F5N3O4/c1-19-30(20(2)47-43-19)42-31(45)41-16-4-5-21-6-8-22(9-7-21)27-18-32(3)28(14-15-33(32,46)34(36,37)35(38,39)40)26-12-10-23-17-24(44)11-13-25(23)29(26)27/h6-9,17,26-28,46H,10-16,18H2,1-3H3,(H2,41,42,45)/t26-,27+,28-,32-,33-/m0/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[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]prop-2-ynyl]urea has a molecular weight of 657.68 g/mol, XLogP of 7.29, 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-[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]prop-2-ynyl]urea is sourced from PubChem (CID 88710003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).