(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H41N5O6 — CID 131944722

About (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131944722) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131944722
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCn3nc(C)c(C)c3C)CC[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C33H41N5O6/c1-21-22(2)36-38(23(21)3)14-11-32(40)37-13-10-30-29(19-37)35-31(39)9-6-12-34-33(41)25-16-27(42-4)18-28(17-25)44-26-8-5-7-24(15-26)20-43-30/h5,7-8,15-18,29-30H,6,9-14,19-20H2,1-4H3,(H,34,41)(H,35,39)/t29-,30-/m0/s1
• InChIKey: FXMWWPIRPCCOKL-KYJUHHDHSA-N
• XLogP: 3.83
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131944722) is (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCn3nc(C)c(C)c3C)CC[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is FXMWWPIRPCCOKL-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-21-22(2)36-38(23(21)3)14-11-32(40)37-13-10-30-29(19-37)35-31(39)9-6-12-34-33(41)25-16-27(42-4)18-28(17-25)44-26-8-5-7-24(15-26)20-43-30/h5,7-8,15-18,29-30H,6,9-14,19-20H2,1-4H3,(H,34,41)(H,35,39)/t29-,30-/m0/s1.

What are the key properties of (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 603.72 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131944722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).