(15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione

C47H35N3O4 — CID 11285505

About (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione

(15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione (PubChem CID 11285505) has the molecular formula C47H35N3O4 and a molecular weight of 705.81 g/mol. Its IUPAC name is (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione.

Molecular Properties

• Compound Name: (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione
• PubChem CID: 11285505
• Molecular Formula: C47H35N3O4
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.26
• IUPAC Name: (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione
• SMILES: COc1ccc(CN2C(=O)c3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@H]3C[C@@H]5C(Cc4ccccc4)(Cc4ccccc4)C3=O)C2=O)cc1
• InChI: InChI=1S/C47H35N3O4/c1-54-31-22-20-30(21-23-31)27-48-45(52)40-38-32-16-8-10-18-34(32)49-36-24-37(50-35-19-11-9-17-33(35)39(41(40)46(48)53)43(50)42(38)49)47(44(36)51,25-28-12-4-2-5-13-28)26-29-14-6-3-7-15-29/h2-23,36-37H,24-27H2,1H3/t36-,37+/m0/s1
• InChIKey: GRJKQMDLNVTIAW-PQQNNWGCSA-N
• XLogP: 9.25
• TPSA: 73.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione?

The IUPAC name of (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione (CID 11285505) is (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione.

What is the SMILES notation for (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione?

The canonical SMILES for (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione is COc1ccc(CN2C(=O)c3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@H]3C[C@@H]5C(Cc4ccccc4)(Cc4ccccc4)C3=O)C2=O)cc1.

What is the InChIKey of (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione?

The InChIKey is GRJKQMDLNVTIAW-PQQNNWGCSA-N. The full InChI is InChI=1S/C47H35N3O4/c1-54-31-22-20-30(21-23-31)27-48-45(52)40-38-32-16-8-10-18-34(32)49-36-24-37(50-35-19-11-9-17-33(35)39(41(40)46(48)53)43(50)42(38)49)47(44(36)51,25-28-12-4-2-5-13-28)26-29-14-6-3-7-15-29/h2-23,36-37H,24-27H2,1H3/t36-,37+/m0/s1.

What are the key properties of (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione?

(15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione has a molecular weight of 705.81 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione is sourced from PubChem (CID 11285505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).