(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

C60H62N3O3+ — CID 124903174

About (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

(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 (PubChem CID 124903174) has the molecular formula C60H62N3O3+ and a molecular weight of 873.17 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 124903174
• Molecular Formula: C60H62N3O3+
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.48
• IUPAC Name: (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
• SMILES: C[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C[n+]1c(-c2ccccc2)cc(-c2ccc(N4N=C(c5ccccc5)C[C@H]4c4ccccc4)cc2)cc1-c1ccccc1)OCCO3
• InChI: InChI=1S/C60H62N3O3/c1-57-33-34-60(65-35-36-66-60)40-48(57)25-28-50-51(57)29-31-58(2)52(50)30-32-59(58,64)41-62-54(44-17-9-4-10-18-44)37-47(38-55(62)45-19-11-5-12-20-45)42-23-26-49(27-24-42)63-56(46-21-13-6-14-22-46)39-53(61-63)43-15-7-3-8-16-43/h3-27,37-38,50-52,56,64H,28-36,39-41H2,1-2H3/q+1/t50-,51+,52+,56-,57-,58+,59+/m0/s1
• InChIKey: LXJLURVXAGNDDR-ZYLUHYDHSA-N
• XLogP: 12.77
• TPSA: 58.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C[n+]1c(-c2ccccc2)cc(-c2ccc(N4N=C(c5ccccc5)C[C@H]4c4ccccc4)cc2)cc1-c1ccccc1)OCCO3.

What is the InChIKey of (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?

The InChIKey is LXJLURVXAGNDDR-ZYLUHYDHSA-N. The full InChI is InChI=1S/C60H62N3O3/c1-57-33-34-60(65-35-36-66-60)40-48(57)25-28-50-51(57)29-31-58(2)52(50)30-32-59(58,64)41-62-54(44-17-9-4-10-18-44)37-47(38-55(62)45-19-11-5-12-20-45)42-23-26-49(27-24-42)63-56(46-21-13-6-14-22-46)39-53(61-63)43-15-7-3-8-16-43/h3-27,37-38,50-52,56,64H,28-36,39-41H2,1-2H3/q+1/t50-,51+,52+,56-,57-,58+,59+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 873.17 g/mol, XLogP of 12.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 124903174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).