1-[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]-3-(4-methylphenyl)urea

C37H37F5N2O3 — CID 88709176

IUPAC1-[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]-3-(4-methylphenyl)urea
SMILESCc1ccc(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/C37H37F5N2O3/c1-22-5-12-26(13-6-22)44-33(46)43-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,47)36(38,39)37(40,41)42)29-15-11-25-20-27(45)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,47H,11,14-19,21H2,1-2H3,(H2,43,44,46)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyHBPOBAVOYWMYGI-WQQPUSSASA-N
MW652.70 g/mol
LogP8.00
Rot. Bonds4

About 1-[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]-3-(4-methylphenyl)urea

1-[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]-3-(4-methylphenyl)urea (PubChem CID 88709176) has the molecular formula C37H37F5N2O3 and a molecular weight of 652.70 g/mol. Its IUPAC name is 1-[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]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[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]-3-(4-methylphenyl)urea
PubChem CID88709176
Molecular FormulaC37H37F5N2O3
Molecular Weight652.70 g/mol
Exact Mass652.27
IUPAC Name1-[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]-3-(4-methylphenyl)urea
SMILESCc1ccc(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/C37H37F5N2O3/c1-22-5-12-26(13-6-22)44-33(46)43-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,47)36(38,39)37(40,41)42)29-15-11-25-20-27(45)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,47H,11,14-19,21H2,1-2H3,(H2,43,44,46)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyHBPOBAVOYWMYGI-WQQPUSSASA-N
XLogP8.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 58.00
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-[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]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[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]-3-(4-methylphenyl)urea (CID 88709176) is 1-[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]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[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]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[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]-3-(4-methylphenyl)urea is Cc1ccc(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-[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]-3-(4-methylphenyl)urea?
The InChIKey is HBPOBAVOYWMYGI-WQQPUSSASA-N. The full InChI is InChI=1S/C37H37F5N2O3/c1-22-5-12-26(13-6-22)44-33(46)43-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,47)36(38,39)37(40,41)42)29-15-11-25-20-27(45)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,47H,11,14-19,21H2,1-2H3,(H2,43,44,46)/t29-,30+,31-,34-,35-/m0/s1.
What are the key properties of 1-[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]-3-(4-methylphenyl)urea?
1-[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]-3-(4-methylphenyl)urea has a molecular weight of 652.70 g/mol, XLogP of 8.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(4-methylphenyl)urea is sourced from PubChem (CID 88709176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).