6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C45H52N2O11S16 — CID 10534479

About 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 10534479) has the molecular formula C45H52N2O11S16 and a molecular weight of 1309.99 g/mol. Its IUPAC name is 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 10534479
• Molecular Formula: C45H52N2O11S16
• Molecular Weight: 1309.99 g/mol
• Exact Mass: 1307.91
• IUPAC Name: 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CSC1=C2SCCOCCOCCSC3=C(SC)S/C(=C4/SC(=C(SCCOCCn5c(=O)c6cc7c(=O)n(CCOCCO)c(=O)c7cc6c5=O)S4)SCCOCCOCCSC4=C(SC)S/C(=C(\S1)S2)S4)S3
• InChI: InChI=1S/C45H52N2O11S16/c1-59-34-37-62-20-15-55-10-11-56-17-22-64-39-36(61-3)69-44(72-39)45-73-40(41(74-45)66-23-18-58-13-12-57-16-21-63-38-35(60-2)68-43(71-38)42(67-34)70-37)65-19-14-54-8-5-47-32(51)28-24-26-27(25-29(28)33(47)52)31(50)46(30(26)49)4-7-53-9-6-48/h24-25,48H,4-23H2,1-3H3/b43-42-,45-44-
• InChIKey: NVTULSLUVZRNFQ-ZFOKAIGLSA-N
• XLogP: 11.45
• TPSA: 153.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.99
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 10534479) is 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CSC1=C2SCCOCCOCCSC3=C(SC)S/C(=C4/SC(=C(SCCOCCn5c(=O)c6cc7c(=O)n(CCOCCO)c(=O)c7cc6c5=O)S4)SCCOCCOCCSC4=C(SC)S/C(=C(\S1)S2)S4)S3.

What is the InChIKey of 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is NVTULSLUVZRNFQ-ZFOKAIGLSA-N. The full InChI is InChI=1S/C45H52N2O11S16/c1-59-34-37-62-20-15-55-10-11-56-17-22-64-39-36(61-3)69-44(72-39)45-73-40(41(74-45)66-23-18-58-13-12-57-16-21-63-38-35(60-2)68-43(71-38)42(67-34)70-37)65-19-14-54-8-5-47-32(51)28-24-26-27(25-29(28)33(47)52)31(50)46(30(26)49)4-7-53-9-6-48/h24-25,48H,4-23H2,1-3H3/b43-42-,45-44-.

What are the key properties of 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1309.99 g/mol, XLogP of 11.45, 15 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 10534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).