(10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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

C30H38N6O6 — CID 131934603

About (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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

(10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 131934603) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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: (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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: 131934603
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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: CCn1ncnc1CN1CC[C@@H]2OCc3cccc(c3)Oc3cc(ccc3OC)C(=O)N(CCCO)CC(=O)N[C@H]2C1
• InChI: InChI=1S/C30H38N6O6/c1-3-36-28(31-20-32-36)17-34-12-10-25-24(16-34)33-29(38)18-35(11-5-13-37)30(39)22-8-9-26(40-2)27(15-22)42-23-7-4-6-21(14-23)19-41-25/h4,6-9,14-15,20,24-25,37H,3,5,10-13,16-19H2,1-2H3,(H,33,38)/t24-,25-/m0/s1
• InChIKey: OXFBBEJTGDOQFO-DQEYMECFSA-N
• XLogP: 2.21
• TPSA: 131.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 131934603) is (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 CCn1ncnc1CN1CC[C@@H]2OCc3cccc(c3)Oc3cc(ccc3OC)C(=O)N(CCCO)CC(=O)N[C@H]2C1.

What is the InChIKey of (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 OXFBBEJTGDOQFO-DQEYMECFSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-3-36-28(31-20-32-36)17-34-12-10-25-24(16-34)33-29(38)18-35(11-5-13-37)30(39)22-8-9-26(40-2)27(15-22)42-23-7-4-6-21(14-23)19-41-25/h4,6-9,14-15,20,24-25,37H,3,5,10-13,16-19H2,1-2H3,(H,33,38)/t24-,25-/m0/s1.

What are the key properties of (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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?

(10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 578.67 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-19-(3-hydroxypropyl)-24-methoxy-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 131934603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).