(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C34H37N3O7 — CID 165422378

About (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 165422378) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• PubChem CID: 165422378
• Molecular Formula: C34H37N3O7
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• SMILES: COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccc4c(c3)CCO4)CC[C@@H]1NC(=O)CN(C)C(=O)CC2
• InChI: InChI=1S/C34H37N3O7/c1-36-20-32(38)35-27-12-14-37(34(40)25-8-10-28-24(18-25)13-15-42-28)19-31(27)43-21-23-4-3-5-26(16-23)44-29-9-6-22(7-11-33(36)39)17-30(29)41-2/h3-6,8-10,16-18,27,31H,7,11-15,19-21H2,1-2H3,(H,35,38)/t27-,31-/m0/s1
• InChIKey: SLJHYYDZEDTCQK-DHIFEGFHSA-N
• XLogP: 3.74
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 165422378) is (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccc4c(c3)CCO4)CC[C@@H]1NC(=O)CN(C)C(=O)CC2.

What is the InChIKey of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The InChIKey is SLJHYYDZEDTCQK-DHIFEGFHSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-36-20-32(38)35-27-12-14-37(34(40)25-8-10-28-24(18-25)13-15-42-28)19-31(27)43-21-23-4-3-5-26(16-23)44-29-9-6-22(7-11-33(36)39)17-30(29)41-2/h3-6,8-10,16-18,27,31H,7,11-15,19-21H2,1-2H3,(H,35,38)/t27-,31-/m0/s1.

What are the key properties of (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 599.68 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 165422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).