7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene

C40H48O4S8 — CID 121337437

IUPAC7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene
SMILESCOc1cc2c(C)cc1CSSCc1cc(OC)c(cc1C)CSSCc1cc(C)c(cc1OC)CSSCc1cc(C)c(cc1OC)CSSC2
InChIInChI=1S/C40H48O4S8/c1-25-9-33-21-49-47-19-31-15-39(43-7)35(11-27(31)3)23-51-52-24-36-12-28(4)32(16-40(36)44-8)20-48-50-22-34-10-26(2)30(14-38(34)42-6)18-46-45-17-29(25)13-37(33)41-5/h9-16H,17-24H2,1-8H3
InChIKeyOHCPGJASSHJAMO-UHFFFAOYSA-N
MW849.36 g/mol
LogP13.59
Rot. Bonds4

About 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene

7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene (PubChem CID 121337437) has the molecular formula C40H48O4S8 and a molecular weight of 849.36 g/mol. Its IUPAC name is 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene.

Molecular Properties

Compound Name7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene
PubChem CID121337437
Molecular FormulaC40H48O4S8
Molecular Weight849.36 g/mol
Exact Mass848.13
IUPAC Name7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene
SMILESCOc1cc2c(C)cc1CSSCc1cc(OC)c(cc1C)CSSCc1cc(C)c(cc1OC)CSSCc1cc(C)c(cc1OC)CSSC2
InChIInChI=1S/C40H48O4S8/c1-25-9-33-21-49-47-19-31-15-39(43-7)35(11-27(31)3)23-51-52-24-36-12-28(4)32(16-40(36)44-8)20-48-50-22-34-10-26(2)30(14-38(34)42-6)18-46-45-17-29(25)13-37(33)41-5/h9-16H,17-24H2,1-8H3
InChIKeyOHCPGJASSHJAMO-UHFFFAOYSA-N
XLogP13.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.36
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene?
The IUPAC name of 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene (CID 121337437) is 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene.
What is the SMILES notation for 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene?
The canonical SMILES for 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene is COc1cc2c(C)cc1CSSCc1cc(OC)c(cc1C)CSSCc1cc(C)c(cc1OC)CSSCc1cc(C)c(cc1OC)CSSC2.
What is the InChIKey of 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene?
The InChIKey is OHCPGJASSHJAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O4S8/c1-25-9-33-21-49-47-19-31-15-39(43-7)35(11-27(31)3)23-51-52-24-36-12-28(4)32(16-40(36)44-8)20-48-50-22-34-10-26(2)30(14-38(34)42-6)18-46-45-17-29(25)13-37(33)41-5/h9-16H,17-24H2,1-8H3.
What are the key properties of 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene?
7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene has a molecular weight of 849.36 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,33,35-tetramethoxy-23,31,37,39-tetramethyl-3,4,11,12,19,20,27,28-octathiapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene is sourced from PubChem (CID 121337437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).