[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

C44H51NO3 — CID 3590028

About [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (PubChem CID 3590028) has the molecular formula C44H51NO3 and a molecular weight of 641.90 g/mol. Its IUPAC name is [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
• PubChem CID: 3590028
• Molecular Formula: C44H51NO3
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.39
• IUPAC Name: [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(C)CCc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
• InChI: InChI=1S/C44H51NO3/c1-32-11-10-26-43(2)41(24-27-44(43,48)31-45(3)28-25-33-12-6-4-7-13-33)39-23-17-34(29-38(46)22-16-32)30-40(39)42(47)37-20-18-36(19-21-37)35-14-8-5-9-15-35/h4-9,11-15,17-21,23,30,38,41,46,48H,10,16,22,24-29,31H2,1-3H3
• InChIKey: LMGBBVZZJVWHJF-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?

The IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (CID 3590028) is [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?

The canonical SMILES for [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is CC1=CCCC2(C)C(CCC2(O)CN(C)CCc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1.

What is the InChIKey of [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?

The InChIKey is LMGBBVZZJVWHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51NO3/c1-32-11-10-26-43(2)41(24-27-44(43,48)31-45(3)28-25-33-12-6-4-7-13-33)39-23-17-34(29-38(46)22-16-32)30-40(39)42(47)37-20-18-36(19-21-37)35-14-8-5-9-15-35/h4-9,11-15,17-21,23,30,38,41,46,48H,10,16,22,24-29,31H2,1-3H3.

What are the key properties of [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?

[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone has a molecular weight of 641.90 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 3590028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).