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-enyl]-3-(4-methoxyphenyl)urea

C37H39F5N2O4 — CID 173491669

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-enyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(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/C37H39F5N2O4/c1-34-21-30(23-7-5-22(6-8-23)4-3-19-43-33(46)44-25-10-13-27(48-2)14-11-25)32-28-16-12-26(45)20-24(28)9-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h3-8,10-11,13-14,20,29-31,47H,9,12,15-19,21H2,1-2H3,(H2,43,44,46)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyKVKFDVMURGNHDJ-WQQPUSSASA-N
MW670.72 g/mol
LogP8.36
Rot. Bonds7

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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)urea (PubChem CID 173491669) has the molecular formula C37H39F5N2O4 and a molecular weight of 670.72 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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)urea
PubChem CID173491669
Molecular FormulaC37H39F5N2O4
Molecular Weight670.72 g/mol
Exact Mass670.28
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-enyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(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/C37H39F5N2O4/c1-34-21-30(23-7-5-22(6-8-23)4-3-19-43-33(46)44-25-10-13-27(48-2)14-11-25)32-28-16-12-26(45)20-24(28)9-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h3-8,10-11,13-14,20,29-31,47H,9,12,15-19,21H2,1-2H3,(H2,43,44,46)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyKVKFDVMURGNHDJ-WQQPUSSASA-N
XLogP8.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-enyl]-3-(4-methoxyphenyl)urea with MolForge

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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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)urea (CID 173491669) 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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)urea is COc1ccc(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-enyl]-3-(4-methoxyphenyl)urea?
The InChIKey is KVKFDVMURGNHDJ-WQQPUSSASA-N. The full InChI is InChI=1S/C37H39F5N2O4/c1-34-21-30(23-7-5-22(6-8-23)4-3-19-43-33(46)44-25-10-13-27(48-2)14-11-25)32-28-16-12-26(45)20-24(28)9-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h3-8,10-11,13-14,20,29-31,47H,9,12,15-19,21H2,1-2H3,(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-enyl]-3-(4-methoxyphenyl)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-enyl]-3-(4-methoxyphenyl)urea has a molecular weight of 670.72 g/mol, XLogP of 8.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-enyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 173491669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).