1-[[4-[(11R,13S,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-phenylurea

C34H35F5N2O3 — CID 89036396

IUPAC1-[[4-[(11R,13S,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-phenylurea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-18-27(21-9-7-20(8-10-21)19-40-30(43)41-23-5-3-2-4-6-23)29-25-14-12-24(42)17-22(25)11-13-26(29)28(31)15-16-32(31,44)33(35,36)34(37,38)39/h2-10,17,26-28,44H,11-16,18-19H2,1H3,(H2,40,41,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyFWRBZDKEFIVKPO-FMWKCXSCSA-N
MW614.66 g/mol
LogP7.84
Rot. Bonds5

About 1-[[4-[(11R,13S,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-phenylurea

1-[[4-[(11R,13S,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-phenylurea (PubChem CID 89036396) has the molecular formula C34H35F5N2O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is 1-[[4-[(11R,13S,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-phenylurea.

Molecular Properties

Compound Name1-[[4-[(11R,13S,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-phenylurea
PubChem CID89036396
Molecular FormulaC34H35F5N2O3
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name1-[[4-[(11R,13S,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-phenylurea
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-18-27(21-9-7-20(8-10-21)19-40-30(43)41-23-5-3-2-4-6-23)29-25-14-12-24(42)17-22(25)11-13-26(29)28(31)15-16-32(31,44)33(35,36)34(37,38)39/h2-10,17,26-28,44H,11-16,18-19H2,1H3,(H2,40,41,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyFWRBZDKEFIVKPO-FMWKCXSCSA-N
XLogP7.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-[(11R,13S,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-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(11R,13S,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-phenylurea?
The IUPAC name of 1-[[4-[(11R,13S,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-phenylurea (CID 89036396) is 1-[[4-[(11R,13S,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-phenylurea.
What is the SMILES notation for 1-[[4-[(11R,13S,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-phenylurea?
The canonical SMILES for 1-[[4-[(11R,13S,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-phenylurea is C[C@]12C[C@H](c3ccc(CNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[[4-[(11R,13S,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-phenylurea?
The InChIKey is FWRBZDKEFIVKPO-FMWKCXSCSA-N. The full InChI is InChI=1S/C34H35F5N2O3/c1-31-18-27(21-9-7-20(8-10-21)19-40-30(43)41-23-5-3-2-4-6-23)29-25-14-12-24(42)17-22(25)11-13-26(29)28(31)15-16-32(31,44)33(35,36)34(37,38)39/h2-10,17,26-28,44H,11-16,18-19H2,1H3,(H2,40,41,43)/t26?,27-,28?,31+,32+/m1/s1.
What are the key properties of 1-[[4-[(11R,13S,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-phenylurea?
1-[[4-[(11R,13S,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-phenylurea has a molecular weight of 614.66 g/mol, XLogP of 7.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(11R,13S,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-phenylurea is sourced from PubChem (CID 89036396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).