6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one

C78H59NO3 — CID 164528351

IUPAC6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one
SMILESCC(C)(C)CC12C(=O)c3cc4c(cc3C3c5ccccc5C31c1ccccc12)c1cc(-c2ccc3c(oc5ccccc53)c2-c2ccccc2)cc2c3cc5c(cc3n4c12)C(O)C1(CC(C)(C)C)c2ccccc2C12c1ccccc1C52
InChIInChI=1S/C78H59NO3/c1-73(2,3)40-75-59-27-15-17-29-61(59)77(75)57-25-13-10-23-47(57)67(77)51-36-49-53-34-43(44-32-33-46-45-22-12-19-31-65(45)82-70(46)66(44)42-20-8-7-9-21-42)35-54-50-37-52-56(39-64(50)79(69(53)54)63(49)38-55(51)71(75)80)72(81)76(41-74(4,5)6)60-28-16-18-30-62(60)78(76)58-26-14-11-24-48(58)68(52)78/h7-39,67-68,71,80H,40-41H2,1-6H3
InChIKeyHRGQYPLZODMRIA-UHFFFAOYSA-N
MW1058.33 g/mol
LogP18.55
Rot. Bonds4

About 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one

6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one (PubChem CID 164528351) has the molecular formula C78H59NO3 and a molecular weight of 1058.33 g/mol. Its IUPAC name is 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one.

Molecular Properties

Compound Name6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one
PubChem CID164528351
Molecular FormulaC78H59NO3
Molecular Weight1058.33 g/mol
Exact Mass1057.45
IUPAC Name6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one
SMILESCC(C)(C)CC12C(=O)c3cc4c(cc3C3c5ccccc5C31c1ccccc12)c1cc(-c2ccc3c(oc5ccccc53)c2-c2ccccc2)cc2c3cc5c(cc3n4c12)C(O)C1(CC(C)(C)C)c2ccccc2C12c1ccccc1C52
InChIInChI=1S/C78H59NO3/c1-73(2,3)40-75-59-27-15-17-29-61(59)77(75)57-25-13-10-23-47(57)67(77)51-36-49-53-34-43(44-32-33-46-45-22-12-19-31-65(45)82-70(46)66(44)42-20-8-7-9-21-42)35-54-50-37-52-56(39-64(50)79(69(53)54)63(49)38-55(51)71(75)80)72(81)76(41-74(4,5)6)60-28-16-18-30-62(60)78(76)58-26-14-11-24-48(58)68(52)78/h7-39,67-68,71,80H,40-41H2,1-6H3
InChIKeyHRGQYPLZODMRIA-UHFFFAOYSA-N
XLogP18.55
TPSA54.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.33
LogP ≤ 518.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one?
The IUPAC name of 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one (CID 164528351) is 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one.
What is the SMILES notation for 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one?
The canonical SMILES for 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one is CC(C)(C)CC12C(=O)c3cc4c(cc3C3c5ccccc5C31c1ccccc12)c1cc(-c2ccc3c(oc5ccccc53)c2-c2ccccc2)cc2c3cc5c(cc3n4c12)C(O)C1(CC(C)(C)C)c2ccccc2C12c1ccccc1C52.
What is the InChIKey of 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one?
The InChIKey is HRGQYPLZODMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59NO3/c1-73(2,3)40-75-59-27-15-17-29-61(59)77(75)57-25-13-10-23-47(57)67(77)51-36-49-53-34-43(44-32-33-46-45-22-12-19-31-65(45)82-70(46)66(44)42-20-8-7-9-21-42)35-54-50-37-52-56(39-64(50)79(69(53)54)63(49)38-55(51)71(75)80)72(81)76(41-74(4,5)6)60-28-16-18-30-62(60)78(76)58-26-14-11-24-48(58)68(52)78/h7-39,67-68,71,80H,40-41H2,1-6H3.
What are the key properties of 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one?
6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one has a molecular weight of 1058.33 g/mol, XLogP of 18.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one is sourced from PubChem (CID 164528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).