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

C35H37F5N2O3 — CID 88994812

IUPAC1-[[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]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc([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/C35H37F5N2O3/c1-20-3-10-24(11-4-20)42-31(44)41-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,45)34(36,37)35(38,39)40)27-13-9-23-17-25(43)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,45H,9,12-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeySAISLSYCSQSFEM-IUBAKRFESA-N
MW628.68 g/mol
LogP8.14
Rot. Bonds5

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

1-[[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]methyl]-3-(4-methylphenyl)urea (PubChem CID 88994812) has the molecular formula C35H37F5N2O3 and a molecular weight of 628.68 g/mol. Its IUPAC name is 1-[[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]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[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]methyl]-3-(4-methylphenyl)urea
PubChem CID88994812
Molecular FormulaC35H37F5N2O3
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name1-[[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]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc([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/C35H37F5N2O3/c1-20-3-10-24(11-4-20)42-31(44)41-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,45)34(36,37)35(38,39)40)27-13-9-23-17-25(43)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,45H,9,12-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeySAISLSYCSQSFEM-IUBAKRFESA-N
XLogP8.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[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]methyl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[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]methyl]-3-(4-methylphenyl)urea (CID 88994812) is 1-[[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]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[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]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[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]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2ccc([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-[(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]methyl]-3-(4-methylphenyl)urea?
The InChIKey is SAISLSYCSQSFEM-IUBAKRFESA-N. The full InChI is InChI=1S/C35H37F5N2O3/c1-20-3-10-24(11-4-20)42-31(44)41-19-21-5-7-22(8-6-21)28-18-32(2)29(15-16-33(32,45)34(36,37)35(38,39)40)27-13-9-23-17-25(43)12-14-26(23)30(27)28/h3-8,10-11,17,27-29,45H,9,12-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 1-[[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]methyl]-3-(4-methylphenyl)urea?
1-[[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]methyl]-3-(4-methylphenyl)urea has a molecular weight of 628.68 g/mol, XLogP of 8.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 88994812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).