(10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C32H35N3O6 — CID 165425474

About (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 165425474) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• PubChem CID: 165425474
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• SMILES: COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccccc3)CC[C@@H]1NC(=O)CN(C)C(=O)CC2
• InChI: InChI=1S/C32H35N3O6/c1-34-20-30(36)33-26-15-16-35(32(38)24-8-4-3-5-9-24)19-29(26)40-21-23-7-6-10-25(17-23)41-27-13-11-22(12-14-31(34)37)18-28(27)39-2/h3-11,13,17-18,26,29H,12,14-16,19-21H2,1-2H3,(H,33,36)/t26-,29-/m0/s1
• InChIKey: VIHDWPAGKIJDKO-WNJJXGMVSA-N
• XLogP: 3.81
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 165425474) is (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccccc3)CC[C@@H]1NC(=O)CN(C)C(=O)CC2.

What is the InChIKey of (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The InChIKey is VIHDWPAGKIJDKO-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-34-20-30(36)33-26-15-16-35(32(38)24-8-4-3-5-9-24)19-29(26)40-21-23-7-6-10-25(17-23)41-27-13-11-22(12-14-31(34)37)18-28(27)39-2/h3-11,13,17-18,26,29H,12,14-16,19-21H2,1-2H3,(H,33,36)/t26-,29-/m0/s1.

What are the key properties of (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

(10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 557.65 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 165425474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).