(3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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

C34H37N3O9 — CID 170509564

About (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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 170509564) has the molecular formula C34H37N3O9 and a molecular weight of 631.68 g/mol. Its IUPAC name is (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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: 170509564
• Molecular Formula: C34H37N3O9
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.25
• IUPAC Name: (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)Cc3ccc4c(c3)OCO4)CC[C@@H]1O2
• InChI: InChI=1S/C34H37N3O9/c1-41-27-8-3-21-5-10-32(38)35-17-23-6-7-24(16-29(23)42-2)46-26-11-12-37(18-25(26)36-33(39)19-43-30(27)13-21)34(40)15-22-4-9-28-31(14-22)45-20-44-28/h3-4,6-9,13-14,16,25-26H,5,10-12,15,17-20H2,1-2H3,(H,35,38)(H,36,39)/t25-,26+/m1/s1
• InChIKey: YHWOPGQWKGVIDG-FTJBHMTQSA-N
• XLogP: 2.78
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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 170509564) is (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)Cc3ccc4c(c3)OCO4)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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 YHWOPGQWKGVIDG-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H37N3O9/c1-41-27-8-3-21-5-10-32(38)35-17-23-6-7-24(16-29(23)42-2)46-26-11-12-37(18-25(26)36-33(39)19-43-30(27)13-21)34(40)15-22-4-9-28-31(14-22)45-20-44-28/h3-4,6-9,13-14,16,25-26H,5,10-12,15,17-20H2,1-2H3,(H,35,38)(H,36,39)/t25-,26+/m1/s1.

What are the key properties of (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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 631.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-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 170509564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).