6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide

C30H36O12S3 — CID 163590434

IUPAC6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide
SMILESCOc1cc2c(OC)cc1CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)C2
InChIInChI=1S/C30H36O12S3/c1-37-25-7-20-14-44(33,34)16-22-10-30(42-6)24(12-29(22)41-5)18-45(35,36)17-23-11-27(39-3)21(9-28(23)40-4)15-43(31,32)13-19(25)8-26(20)38-2/h7-12H,13-18H2,1-6H3
InChIKeyGPCIZWYXCOXOJY-UHFFFAOYSA-N
MW684.81 g/mol
LogP3.40
Rot. Bonds6

About 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide

6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide (PubChem CID 163590434) has the molecular formula C30H36O12S3 and a molecular weight of 684.81 g/mol. Its IUPAC name is 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide.

Molecular Properties

Compound Name6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide
PubChem CID163590434
Molecular FormulaC30H36O12S3
Molecular Weight684.81 g/mol
Exact Mass684.14
IUPAC Name6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide
SMILESCOc1cc2c(OC)cc1CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)C2
InChIInChI=1S/C30H36O12S3/c1-37-25-7-20-14-44(33,34)16-22-10-30(42-6)24(12-29(22)41-5)18-45(35,36)17-23-11-27(39-3)21(9-28(23)40-4)15-43(31,32)13-19(25)8-26(20)38-2/h7-12H,13-18H2,1-6H3
InChIKeyGPCIZWYXCOXOJY-UHFFFAOYSA-N
XLogP3.40
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide?
The IUPAC name of 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide (CID 163590434) is 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide.
What is the SMILES notation for 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide?
The canonical SMILES for 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide is COc1cc2c(OC)cc1CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)Cc1cc(OC)c(cc1OC)CS(=O)(=O)C2.
What is the InChIKey of 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide?
The InChIKey is GPCIZWYXCOXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O12S3/c1-37-25-7-20-14-44(33,34)16-22-10-30(42-6)24(12-29(22)41-5)18-45(35,36)17-23-11-27(39-3)21(9-28(23)40-4)15-43(31,32)13-19(25)8-26(20)38-2/h7-12H,13-18H2,1-6H3.
What are the key properties of 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide?
6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide has a molecular weight of 684.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,20,22,24,26-hexamethoxy-3λ6,10λ6,17λ6-trithiatetracyclo[17.2.2.25,8.212,15]heptacosa-1(21),5(27),6,8(26),12,14,19,22,24-nonaene 3,3,10,10,17,17-hexaoxide is sourced from PubChem (CID 163590434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).