1-(4-tert-butylphenyl)-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

C40H43F5N2O3 — CID 88709653

IUPAC1-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(NC(=O)NCC#Cc2ccc([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/C40H43F5N2O3/c1-36(2,3)27-12-14-28(15-13-27)47-35(49)46-21-5-6-24-7-9-25(10-8-24)32-23-37(4)33(19-20-38(37,50)39(41,42)40(43,44)45)31-17-11-26-22-29(48)16-18-30(26)34(31)32/h7-10,12-15,22,31-33,50H,11,16-21,23H2,1-4H3,(H2,46,47,49)/t31-,32+,33-,37-,38-/m0/s1
InChIKeyAOFJRKCAZMBJMX-MYYQLPNJSA-N
MW694.79 g/mol
LogP8.99
Rot. Bonds4

About 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 88709653) has the molecular formula C40H43F5N2O3 and a molecular weight of 694.79 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CID88709653
Molecular FormulaC40H43F5N2O3
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name1-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(NC(=O)NCC#Cc2ccc([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/C40H43F5N2O3/c1-36(2,3)27-12-14-28(15-13-27)47-35(49)46-21-5-6-24-7-9-25(10-8-24)32-23-37(4)33(19-20-38(37,50)39(41,42)40(43,44)45)31-17-11-26-22-29(48)16-18-30(26)34(31)32/h7-10,12-15,22,31-33,50H,11,16-21,23H2,1-4H3,(H2,46,47,49)/t31-,32+,33-,37-,38-/m0/s1
InChIKeyAOFJRKCAZMBJMX-MYYQLPNJSA-N
XLogP8.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 88709653) is 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(NC(=O)NCC#Cc2ccc([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-tert-butylphenyl)-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 AOFJRKCAZMBJMX-MYYQLPNJSA-N. The full InChI is InChI=1S/C40H43F5N2O3/c1-36(2,3)27-12-14-28(15-13-27)47-35(49)46-21-5-6-24-7-9-25(10-8-24)32-23-37(4)33(19-20-38(37,50)39(41,42)40(43,44)45)31-17-11-26-22-29(48)16-18-30(26)34(31)32/h7-10,12-15,22,31-33,50H,11,16-21,23H2,1-4H3,(H2,46,47,49)/t31-,32+,33-,37-,38-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 694.79 g/mol, XLogP of 8.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-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 88709653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).