(7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C25H37N3O6S2 — CID 58329956

About (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 58329956) has the molecular formula C25H37N3O6S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

• Compound Name: (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• PubChem CID: 58329956
• Molecular Formula: C25H37N3O6S2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.21
• IUPAC Name: (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• SMILES: C/C=C1\CC(=O)C2CSSCC/C=C/C(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C25H37N3O6S2/c1-6-16-11-19(29)18-13-36-35-10-8-7-9-17(34-25(33)22(15(4)5)28-23(16)31)12-20(30)27-21(14(2)3)24(32)26-18/h6-7,9,14-15,17-18,21-22H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,16-6+
• InChIKey: VXNRCWHJZCUMSI-VVSPOSHSSA-N
• XLogP: 2.32
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The IUPAC name of (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 58329956) is (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

What is the SMILES notation for (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The canonical SMILES for (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is C/C=C1\CC(=O)C2CSSCC/C=C/C(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O.

What is the InChIKey of (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The InChIKey is VXNRCWHJZCUMSI-VVSPOSHSSA-N. The full InChI is InChI=1S/C25H37N3O6S2/c1-6-16-11-19(29)18-13-36-35-10-8-7-9-17(34-25(33)22(15(4)5)28-23(16)31)12-20(30)27-21(14(2)3)24(32)26-18/h6-7,9,14-15,17-18,21-22H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,16-6+.

What are the key properties of (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

(7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 539.72 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 58329956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).