(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C31H36N4O6 — CID 165421955

About (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 165421955) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
• PubChem CID: 165421955
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
• SMILES: CCN1CC(=O)N[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
• InChI: InChI=1S/C31H36N4O6/c1-3-34-19-29(36)33-25-12-14-35(31(38)23-11-13-32-17-23)18-28(25)40-20-22-5-4-6-24(15-22)41-27-16-21(8-10-30(34)37)7-9-26(27)39-2/h4-7,9,11,13,15-17,25,28,32H,3,8,10,12,14,18-20H2,1-2H3,(H,33,36)/t25-,28-/m0/s1
• InChIKey: XYMWBTOAERFVAX-LSYYVWMOSA-N
• XLogP: 3.53
• TPSA: 113.20 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	560.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 165421955) is (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.

What is the InChIKey of (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The InChIKey is XYMWBTOAERFVAX-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-3-34-19-29(36)33-25-12-14-35(31(38)23-11-13-32-17-23)18-28(25)40-20-22-5-4-6-24(15-22)41-27-16-21(8-10-30(34)37)7-9-26(27)39-2/h4-7,9,11,13,15-17,25,28,32H,3,8,10,12,14,18-20H2,1-2H3,(H,33,36)/t25-,28-/m0/s1.

What are the key properties of (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 560.65 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 165421955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).