3-[[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]methylamino]benzamide

C34H35F5N2O3 — CID 53344939

IUPAC3-[[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]methylamino]benzamide
SMILESC[C@]12C[C@H](c3ccc(CNc4cccc(C(N)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-17-27(20-7-5-19(6-8-20)18-41-23-4-2-3-22(15-23)30(40)43)29-25-12-10-24(42)16-21(25)9-11-26(29)28(31)13-14-32(31,44)33(35,36)34(37,38)39/h2-8,15-16,26-28,41,44H,9-14,17-18H2,1H3,(H2,40,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyWKUOBVHTCNVVFP-FMWKCXSCSA-N
MW614.66 g/mol
LogP7.23
Rot. Bonds6

About 3-[[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]methylamino]benzamide

3-[[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]methylamino]benzamide (PubChem CID 53344939) has the molecular formula C34H35F5N2O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is 3-[[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]methylamino]benzamide.

Molecular Properties

Compound Name3-[[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]methylamino]benzamide
PubChem CID53344939
Molecular FormulaC34H35F5N2O3
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name3-[[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]methylamino]benzamide
SMILESC[C@]12C[C@H](c3ccc(CNc4cccc(C(N)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-17-27(20-7-5-19(6-8-20)18-41-23-4-2-3-22(15-23)30(40)43)29-25-12-10-24(42)16-21(25)9-11-26(29)28(31)13-14-32(31,44)33(35,36)34(37,38)39/h2-8,15-16,26-28,41,44H,9-14,17-18H2,1H3,(H2,40,43)/t26?,27-,28?,31+,32+/m1/s1
InChIKeyWKUOBVHTCNVVFP-FMWKCXSCSA-N
XLogP7.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[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]methylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]methylamino]benzamide?
The IUPAC name of 3-[[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]methylamino]benzamide (CID 53344939) is 3-[[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]methylamino]benzamide.
What is the SMILES notation for 3-[[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]methylamino]benzamide?
The canonical SMILES for 3-[[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]methylamino]benzamide is C[C@]12C[C@H](c3ccc(CNc4cccc(C(N)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[[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]methylamino]benzamide?
The InChIKey is WKUOBVHTCNVVFP-FMWKCXSCSA-N. The full InChI is InChI=1S/C34H35F5N2O3/c1-31-17-27(20-7-5-19(6-8-20)18-41-23-4-2-3-22(15-23)30(40)43)29-25-12-10-24(42)16-21(25)9-11-26(29)28(31)13-14-32(31,44)33(35,36)34(37,38)39/h2-8,15-16,26-28,41,44H,9-14,17-18H2,1H3,(H2,40,43)/t26?,27-,28?,31+,32+/m1/s1.
What are the key properties of 3-[[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]methylamino]benzamide?
3-[[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]methylamino]benzamide has a molecular weight of 614.66 g/mol, XLogP of 7.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]methylamino]benzamide is sourced from PubChem (CID 53344939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).