17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate

C58H62ClN3O5 — CID 45155721

About 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate

17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate (PubChem CID 45155721) has the molecular formula C58H62ClN3O5 and a molecular weight of 916.60 g/mol. Its IUPAC name is 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate.

Molecular Properties

• Compound Name: 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate
• PubChem CID: 45155721
• Molecular Formula: C58H62ClN3O5
• Molecular Weight: 916.60 g/mol
• Exact Mass: 915.44
• IUPAC Name: 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate
• SMILES: CC12CCCCC1CCC1C2CCC2(C)C1CCC2(O)C[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C58H62N3O.ClHO4/c1-56-34-16-15-25-47(56)28-31-49-50(56)32-35-57(2)51(49)33-36-58(57,62)40-60-53(43-19-9-4-10-20-43)37-46(38-54(60)44-21-11-5-12-22-44)41-26-29-48(30-27-41)61-55(45-23-13-6-14-24-45)39-52(59-61)42-17-7-3-8-18-42;2-1(3,4)5/h3-14,17-24,26-27,29-30,37-38,47,49-51,55,62H,15-16,25,28,31-36,39-40H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GHQUFLNVZXBUKA-UHFFFAOYSA-M
• XLogP: 8.74
• TPSA: 131.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.60
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate?

The IUPAC name of 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate (CID 45155721) is 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate.

What is the SMILES notation for 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate?

The canonical SMILES for 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate is CC12CCCCC1CCC1C2CCC2(C)C1CCC2(O)C[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate?

The InChIKey is GHQUFLNVZXBUKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H62N3O.ClHO4/c1-56-34-16-15-25-47(56)28-31-49-50(56)32-35-57(2)51(49)33-36-58(57,62)40-60-53(43-19-9-4-10-20-43)37-46(38-54(60)44-21-11-5-12-22-44)41-26-29-48(30-27-41)61-55(45-23-13-6-14-24-45)39-52(59-61)42-17-7-3-8-18-42;2-1(3,4)5/h3-14,17-24,26-27,29-30,37-38,47,49-51,55,62H,15-16,25,28,31-36,39-40H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate?

17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate has a molecular weight of 916.60 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol perchlorate is sourced from PubChem (CID 45155721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).