(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C38H39N3O7 — CID 170503649

About (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170503649) has the molecular formula C38H39N3O7 and a molecular weight of 649.74 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• PubChem CID: 170503649
• Molecular Formula: C38H39N3O7
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.28
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ccccc3-c3ccccc3)CC[C@@H]1O2
• InChI: InChI=1S/C38H39N3O7/c1-45-33-16-12-25-13-17-36(42)39-22-27-14-15-28(21-34(27)46-2)48-32-18-19-41(23-31(32)40-37(43)24-47-35(33)20-25)38(44)30-11-7-6-10-29(30)26-8-4-3-5-9-26/h3-12,14-16,20-21,31-32H,13,17-19,22-24H2,1-2H3,(H,39,42)(H,40,43)/t31-,32+/m1/s1
• InChIKey: HMIMJONDBUUQBS-ZWXJPIIXSA-N
• XLogP: 4.79
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The IUPAC name of (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170503649) is (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ccccc3-c3ccccc3)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The InChIKey is HMIMJONDBUUQBS-ZWXJPIIXSA-N. The full InChI is InChI=1S/C38H39N3O7/c1-45-33-16-12-25-13-17-36(42)39-22-27-14-15-28(21-34(27)46-2)48-32-18-19-41(23-31(32)40-37(43)24-47-35(33)20-25)38(44)30-11-7-6-10-29(30)26-8-4-3-5-9-26/h3-12,14-16,20-21,31-32H,13,17-19,22-24H2,1-2H3,(H,39,42)(H,40,43)/t31-,32+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 649.74 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170503649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).