(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione

C33H37N3O5 — CID 122165383

About (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione

(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (PubChem CID 122165383) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.

Molecular Properties

• Compound Name: (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
• PubChem CID: 122165383
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
• SMILES: O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)CC[C@@H]2O
• InChI: InChI=1S/C33H37N3O5/c37-29-14-12-26-15-18-40-30-19-25(24-9-5-2-6-10-24)11-13-27(30)33(39)36-17-16-35(21-23-7-3-1-4-8-23)22-28(36)32(38)34-20-31(29)41-26/h1-11,13,19,26,28-29,31,37H,12,14-18,20-22H2,(H,34,38)/t26-,28-,29-,31+/m0/s1
• InChIKey: CJYWBZJLOHITNV-YQOCYVMFSA-N
• XLogP: 3.49
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?

The IUPAC name of (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (CID 122165383) is (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.

What is the SMILES notation for (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?

The canonical SMILES for (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)CC[C@@H]2O.

What is the InChIKey of (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?

The InChIKey is CJYWBZJLOHITNV-YQOCYVMFSA-N. The full InChI is InChI=1S/C33H37N3O5/c37-29-14-12-26-15-18-40-30-19-25(24-9-5-2-6-10-24)11-13-27(30)33(39)36-17-16-35(21-23-7-3-1-4-8-23)22-28(36)32(38)34-20-31(29)41-26/h1-11,13,19,26,28-29,31,37H,12,14-18,20-22H2,(H,34,38)/t26-,28-,29-,31+/m0/s1.

What are the key properties of (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?

(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione has a molecular weight of 555.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is sourced from PubChem (CID 122165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).