(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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

C29H37N3O8 — CID 170505409

About (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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 170505409) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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: 170505409
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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: COCCC(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1
• InChI: InChI=1S/C29H37N3O8/c1-36-13-11-29(35)32-12-10-23-22(17-32)31-28(34)18-39-26-14-19(4-8-24(26)37-2)5-9-27(33)30-16-20-6-7-21(40-23)15-25(20)38-3/h4,6-8,14-15,22-23H,5,9-13,16-18H2,1-3H3,(H,30,33)(H,31,34)/t22-,23+/m1/s1
• InChIKey: SHXZRYDOFWZJIO-PKTZIBPZSA-N
• XLogP: 1.85
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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 170505409) is (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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 COCCC(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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 SHXZRYDOFWZJIO-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-36-13-11-29(35)32-12-10-23-22(17-32)31-28(34)18-39-26-14-19(4-8-24(26)37-2)5-9-27(33)30-16-20-6-7-21(40-23)15-25(20)38-3/h4,6-8,14-15,22-23H,5,9-13,16-18H2,1-3H3,(H,30,33)(H,31,34)/t22-,23+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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 555.63 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-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 170505409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).