(10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H34N4O6 — CID 131936082

About (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131936082) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131936082
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: Cc1ccc2c(C)c(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)oc2c1
• InChI: InChI=1S/C33H34N4O6/c1-20-8-9-26-21(2)31(43-29(26)13-20)33(40)37-12-10-28-27(18-37)36-30(38)7-4-11-35-32(39)23-15-25(17-34-16-23)42-24-6-3-5-22(14-24)19-41-28/h3,5-6,8-9,13-17,27-28H,4,7,10-12,18-19H2,1-2H3,(H,35,39)(H,36,38)/t27-,28-/m0/s1
• InChIKey: WKCCTUQBMIEAMC-NSOVKSMOSA-N
• XLogP: 4.68
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131936082) is (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is Cc1ccc2c(C)c(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)oc2c1.

What is the InChIKey of (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is WKCCTUQBMIEAMC-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-20-8-9-26-21(2)31(43-29(26)13-20)33(40)37-12-10-28-27(18-37)36-30(38)7-4-11-35-32(39)23-15-25(17-34-16-23)42-24-6-3-5-22(14-24)19-41-28/h3,5-6,8-9,13-17,27-28H,4,7,10-12,18-19H2,1-2H3,(H,35,39)(H,36,38)/t27-,28-/m0/s1.

What are the key properties of (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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 582.66 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[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 131936082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).