1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea

C34H41F5N2O3 — CID 88849705

IUPAC1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
SMILESCC(C)(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H41F5N2O3/c1-30(2,3)41-29(43)40-17-5-6-20-7-9-21(10-8-20)26-19-31(4)27(15-16-32(31,44)33(35,36)34(37,38)39)25-13-11-22-18-23(42)12-14-24(22)28(25)26/h7-10,22,25-27,44H,11-19H2,1-4H3,(H2,40,41,43)/t22?,25?,26-,27?,31+,32+/m1/s1
InChIKeyNZJMDXTZUXWYPU-LELMADQISA-N
MW620.70 g/mol
LogP7.04
Rot. Bonds3

About 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea

1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea (PubChem CID 88849705) has the molecular formula C34H41F5N2O3 and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
PubChem CID88849705
Molecular FormulaC34H41F5N2O3
Molecular Weight620.70 g/mol
Exact Mass620.30
IUPAC Name1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
SMILESCC(C)(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H41F5N2O3/c1-30(2,3)41-29(43)40-17-5-6-20-7-9-21(10-8-20)26-19-31(4)27(15-16-32(31,44)33(35,36)34(37,38)39)25-13-11-22-18-23(42)12-14-24(22)28(25)26/h7-10,22,25-27,44H,11-19H2,1-4H3,(H2,40,41,43)/t22?,25?,26-,27?,31+,32+/m1/s1
InChIKeyNZJMDXTZUXWYPU-LELMADQISA-N
XLogP7.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea (CID 88849705) is 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea is CC(C)(C)NC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4CC(=O)CCC4=C32)cc1.
What is the InChIKey of 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The InChIKey is NZJMDXTZUXWYPU-LELMADQISA-N. The full InChI is InChI=1S/C34H41F5N2O3/c1-30(2,3)41-29(43)40-17-5-6-20-7-9-21(10-8-20)26-19-31(4)27(15-16-32(31,44)33(35,36)34(37,38)39)25-13-11-22-18-23(42)12-14-24(22)28(25)26/h7-10,22,25-27,44H,11-19H2,1-4H3,(H2,40,41,43)/t22?,25?,26-,27?,31+,32+/m1/s1.
What are the key properties of 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 88849705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).