(1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone

C22H32N4O6S2 — CID 44538709

About (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone

(1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone (PubChem CID 44538709) has the molecular formula C22H32N4O6S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone.

Molecular Properties

• Compound Name: (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone
• PubChem CID: 44538709
• Molecular Formula: C22H32N4O6S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.18
• IUPAC Name: (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone
• SMILES: CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)NC3(CC3)C(=O)N2)OC(=O)CCNC1=O
• InChI: InChI=1S/C22H32N4O6S2/c1-13(2)18-20(30)23-9-6-17(28)32-14-5-3-4-10-33-34-12-15(19(29)25-18)24-21(31)22(7-8-22)26-16(27)11-14/h3,5,13-15,18H,4,6-12H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)(H,26,27)/b5-3+/t14-,15-,18-/m1/s1
• InChIKey: PVIGJISLWMUVMG-NDTHTBDESA-N
• XLogP: 0.42
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone?

The IUPAC name of (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone (CID 44538709) is (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone.

What is the SMILES notation for (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone?

The canonical SMILES for (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone is CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)NC3(CC3)C(=O)N2)OC(=O)CCNC1=O.

What is the InChIKey of (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone?

The InChIKey is PVIGJISLWMUVMG-NDTHTBDESA-N. The full InChI is InChI=1S/C22H32N4O6S2/c1-13(2)18-20(30)23-9-6-17(28)32-14-5-3-4-10-33-34-12-15(19(29)25-18)24-21(31)22(7-8-22)26-16(27)11-14/h3,5,13-15,18H,4,6-12H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)(H,26,27)/b5-3+/t14-,15-,18-/m1/s1.

What are the key properties of (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone?

(1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone has a molecular weight of 512.65 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone is sourced from PubChem (CID 44538709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).