(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C25H37N3O6S2 — CID 158617668

About (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 158617668) has the molecular formula C25H37N3O6S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

• Compound Name: (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• PubChem CID: 158617668
• Molecular Formula: C25H37N3O6S2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.21
• IUPAC Name: (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• SMILES: C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)C2)OC(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C25H37N3O6S2/c1-6-18-24(32)28-22(15(4)5)25(33)34-17-9-7-8-10-35-36-13-16(23(31)26-18)11-19(29)21(14(2)3)27-20(30)12-17/h6-7,9,14-17,21-22H,8,10-13H2,1-5H3,(H,26,31)(H,27,30)(H,28,32)/b9-7+,18-6-/t16-,17-,21-,22?/m1/s1
• InChIKey: HXOZHBQRTAAOMW-ASTIDPQPSA-N
• XLogP: 2.52
• 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	2.52
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 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The IUPAC name of (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 158617668) is (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

What is the SMILES notation for (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The canonical SMILES for (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)C2)OC(=O)C(C(C)C)NC1=O.

What is the InChIKey of (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

The InChIKey is HXOZHBQRTAAOMW-ASTIDPQPSA-N. The full InChI is InChI=1S/C25H37N3O6S2/c1-6-18-24(32)28-22(15(4)5)25(33)34-17-9-7-8-10-35-36-13-16(23(31)26-18)11-19(29)21(14(2)3)27-20(30)12-17/h6-7,9,14-17,21-22H,8,10-13H2,1-5H3,(H,26,31)(H,27,30)(H,28,32)/b9-7+,18-6-/t16-,17-,21-,22?/m1/s1.

What are the key properties of (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?

(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 539.72 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 158617668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).