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

C59H64N3O+ — CID 4837881

IUPAC17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCCCC1(C)C1CCC3(C)C(CCC3(O)C[n+]3c(-c4ccccc4)cc(-c4ccc(N5N=C(c6ccccc6)CC5c5ccccc5)cc4)cc3-c3ccccc3)C1CC2
InChIInChI=1S/C59H64N3O/c1-56-33-16-17-34-57(56,2)50-31-36-58(3)51(49(50)30-35-56)32-37-59(58,63)41-61-53(44-20-10-5-11-21-44)38-47(39-54(61)45-22-12-6-13-23-45)42-26-28-48(29-27-42)62-55(46-24-14-7-15-25-46)40-52(60-62)43-18-8-4-9-19-43/h4-15,18-29,38-39,49-51,55,63H,16-17,30-37,40-41H2,1-3H3/q+1
InChIKeyVKHLEGAJDXUZGQ-UHFFFAOYSA-N
MW831.18 g/mol
LogP13.88
Rot. Bonds8

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

17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 4837881) has the molecular formula C59H64N3O+ and a molecular weight of 831.18 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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID4837881
Molecular FormulaC59H64N3O+
Molecular Weight831.18 g/mol
Exact Mass830.50
IUPAC Name17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCCCC1(C)C1CCC3(C)C(CCC3(O)C[n+]3c(-c4ccccc4)cc(-c4ccc(N5N=C(c6ccccc6)CC5c5ccccc5)cc4)cc3-c3ccccc3)C1CC2
InChIInChI=1S/C59H64N3O/c1-56-33-16-17-34-57(56,2)50-31-36-58(3)51(49(50)30-35-56)32-37-59(58,63)41-61-53(44-20-10-5-11-21-44)38-47(39-54(61)45-22-12-6-13-23-45)42-26-28-48(29-27-42)62-55(46-24-14-7-15-25-46)40-52(60-62)43-18-8-4-9-19-43/h4-15,18-29,38-39,49-51,55,63H,16-17,30-37,40-41H2,1-3H3/q+1
InChIKeyVKHLEGAJDXUZGQ-UHFFFAOYSA-N
XLogP13.88
TPSA39.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.18
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(5R,8S,9R,10R,13S,14S,17S)-17-[[4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124901486
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
(8'S,9'R,10'R,13'R,14'R,17'S)-17'-[[4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 124903174
1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium
CID 98328853
4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
CID 98328852
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
2-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazole
CID 43835715
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890

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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 4837881) is 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC12CCCCC1(C)C1CCC3(C)C(CCC3(O)C[n+]3c(-c4ccccc4)cc(-c4ccc(N5N=C(c6ccccc6)CC5c5ccccc5)cc4)cc3-c3ccccc3)C1CC2.
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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is VKHLEGAJDXUZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N3O/c1-56-33-16-17-34-57(56,2)50-31-36-58(3)51(49(50)30-35-56)32-37-59(58,63)41-61-53(44-20-10-5-11-21-44)38-47(39-54(61)45-22-12-6-13-23-45)42-26-28-48(29-27-42)62-55(46-24-14-7-15-25-46)40-52(60-62)43-18-8-4-9-19-43/h4-15,18-29,38-39,49-51,55,63H,16-17,30-37,40-41H2,1-3H3/q+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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
17-[[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-2,6-diphenylpyridin-1-ium-1-yl]methyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 831.18 g/mol, XLogP of 13.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 4837881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).