(3S,8R)-6-ethylsulfonyl-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

C27H35N3O8S — CID 171387178

About (3S,8R)-6-ethylsulfonyl-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-ethylsulfonyl-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 171387178) has the molecular formula C27H35N3O8S and a molecular weight of 561.66 g/mol. Its IUPAC name is (3S,8R)-6-ethylsulfonyl-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-ethylsulfonyl-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: 171387178
• Molecular Formula: C27H35N3O8S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.21
• IUPAC Name: (3S,8R)-6-ethylsulfonyl-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: CCS(=O)(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1
• InChI: InChI=1S/C27H35N3O8S/c1-4-39(33,34)30-12-11-22-21(16-30)29-27(32)17-37-25-13-18(5-9-23(25)35-2)6-10-26(31)28-15-19-7-8-20(38-22)14-24(19)36-3/h5,7-9,13-14,21-22H,4,6,10-12,15-17H2,1-3H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1
• InChIKey: JLXFFFXJXNRWKD-YADHBBJMSA-N
• XLogP: 1.63
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-ethylsulfonyl-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-ethylsulfonyl-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 171387178) is (3S,8R)-6-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-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 CCS(=O)(=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)-6-ethylsulfonyl-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 JLXFFFXJXNRWKD-YADHBBJMSA-N. The full InChI is InChI=1S/C27H35N3O8S/c1-4-39(33,34)30-12-11-22-21(16-30)29-27(32)17-37-25-13-18(5-9-23(25)35-2)6-10-26(31)28-15-19-7-8-20(38-22)14-24(19)36-3/h5,7-9,13-14,21-22H,4,6,10-12,15-17H2,1-3H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1.

What are the key properties of (3S,8R)-6-ethylsulfonyl-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-ethylsulfonyl-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 561.66 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-6-ethylsulfonyl-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 171387178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).