12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene

C40H40O8S2 — CID 134943456

About 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene

12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene (PubChem CID 134943456) has the molecular formula C40H40O8S2 and a molecular weight of 712.89 g/mol. Its IUPAC name is 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene.

Molecular Properties

• Compound Name: 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
• PubChem CID: 134943456
• Molecular Formula: C40H40O8S2
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.22
• IUPAC Name: 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
• SMILES: c1ccc2c3c(ccc2c1)OCCOCCOCCOc1ccsc1-c1sccc1OCCOCCOCCOc1ccc2ccccc2c1-3
• InChI: InChI=1S/C40H40O8S2/c1-3-7-31-29(5-1)9-11-33-37(31)38-32-8-4-2-6-30(32)10-12-34(38)46-24-20-42-16-18-44-22-26-48-36-14-28-50-40(36)39-35(13-27-49-39)47-25-21-43-17-15-41-19-23-45-33/h1-14,27-28H,15-26H2
• InChIKey: VQLKXPDGGKLEMY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 73.84 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene?

The IUPAC name of 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene (CID 134943456) is 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene.

What is the SMILES notation for 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene?

The canonical SMILES for 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene is c1ccc2c3c(ccc2c1)OCCOCCOCCOc1ccsc1-c1sccc1OCCOCCOCCOc1ccc2ccccc2c1-3.

What is the InChIKey of 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene?

The InChIKey is VQLKXPDGGKLEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O8S2/c1-3-7-31-29(5-1)9-11-33-37(31)38-32-8-4-2-6-30(32)10-12-34(38)46-24-20-42-16-18-44-22-26-48-36-14-28-50-40(36)39-35(13-27-49-39)47-25-21-43-17-15-41-19-23-45-33/h1-14,27-28H,15-26H2.

What are the key properties of 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene?

12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene has a molecular weight of 712.89 g/mol, XLogP of 8.75, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene is sourced from PubChem (CID 134943456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).