(10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C30H36N6O6 — CID 131941552

About (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 131941552) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• PubChem CID: 131941552
• Molecular Formula: C30H36N6O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• SMILES: CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCCn3cncn3)CC[C@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C30H36N6O6/c1-3-40-24-13-22-14-25(15-24)42-23-7-4-6-21(12-23)18-41-27-9-11-35(29(38)8-5-10-36-20-31-19-32-36)16-26(27)33-28(37)17-34(2)30(22)39/h4,6-7,12-15,19-20,26-27H,3,5,8-11,16-18H2,1-2H3,(H,33,37)/t26-,27+/m0/s1
• InChIKey: ZEPGVWQEVBRDEW-RRPNLBNLSA-N
• XLogP: 2.64
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The IUPAC name of (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 131941552) is (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

What is the SMILES notation for (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The canonical SMILES for (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCCn3cncn3)CC[C@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The InChIKey is ZEPGVWQEVBRDEW-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-3-40-24-13-22-14-25(15-24)42-23-7-4-6-21(12-23)18-41-27-9-11-35(29(38)8-5-10-36-20-31-19-32-36)16-26(27)33-28(37)17-34(2)30(22)39/h4,6-7,12-15,19-20,26-27H,3,5,8-11,16-18H2,1-2H3,(H,33,37)/t26-,27+/m0/s1.

What are the key properties of (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

(10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 576.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 131941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).