3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene

C40H44O10S4 — CID 11136565

IUPAC3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
SMILESc1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCO3)S4)S2
InChIInChI=1S/C40H44O10S4/c1-5-29-37-30(6-1)52-32-8-3-10-34-39(32)49-27-23-45-19-15-42-14-18-44-22-26-48-38-31(51-29)7-2-9-33(38)53-35-11-4-12-36(54-34)40(35)50-28-24-46-20-16-41-13-17-43-21-25-47-37/h1-12H,13-28H2
InChIKeyQFUDLOXZZWHQQU-UHFFFAOYSA-N
MW813.05 g/mol
LogP8.25
Rot. Bonds

About 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene

3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene (PubChem CID 11136565) has the molecular formula C40H44O10S4 and a molecular weight of 813.05 g/mol. Its IUPAC name is 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene.

Molecular Properties

Compound Name3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
PubChem CID11136565
Molecular FormulaC40H44O10S4
Molecular Weight813.05 g/mol
Exact Mass812.18
IUPAC Name3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
SMILESc1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCO3)S4)S2
InChIInChI=1S/C40H44O10S4/c1-5-29-37-30(6-1)52-32-8-3-10-34-39(32)49-27-23-45-19-15-42-14-18-44-22-26-48-38-31(51-29)7-2-9-33(38)53-35-11-4-12-36(54-34)40(35)50-28-24-46-20-16-41-13-17-43-21-25-47-37/h1-12H,13-28H2
InChIKeyQFUDLOXZZWHQQU-UHFFFAOYSA-N
XLogP8.25
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene?
The IUPAC name of 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene (CID 11136565) is 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene.
What is the SMILES notation for 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene?
The canonical SMILES for 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene is c1cc2c3c(c1)Sc1cccc4c1OCCOCCOCCOCCOc1c(cccc1Sc1cccc(c1OCCOCCOCCOCCO3)S4)S2.
What is the InChIKey of 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene?
The InChIKey is QFUDLOXZZWHQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O10S4/c1-5-29-37-30(6-1)52-32-8-3-10-34-39(32)49-27-23-45-19-15-42-14-18-44-22-26-48-38-31(51-29)7-2-9-33(38)53-35-11-4-12-36(54-34)40(35)50-28-24-46-20-16-41-13-17-43-21-25-47-37/h1-12H,13-28H2.
What are the key properties of 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene?
3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene has a molecular weight of 813.05 g/mol, XLogP of 8.25, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene is sourced from PubChem (CID 11136565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).