2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene

C32H24O8S4 — CID 135031647

IUPAC2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
SMILESCOc1c(OC)c2sc3c(OC)c(OC)c4sc5c(OC)c(OC)c6sc7c(OC)c(OC)c8sc1c1c8c7c6c5c4c3c21
InChIInChI=1S/C32H24O8S4/c1-33-17-18(34-2)26-10-9-11-13-15-16-14-12(10)28(42-26)21(37-5)22(38-6)30(14)44-32(16)24(40-8)23(39-7)31(15)43-29(13)20(36-4)19(35-3)27(11)41-25(9)17/h1-8H3
InChIKeyKMPSWRTXAFRDRD-UHFFFAOYSA-N
MW664.80 g/mol
LogP9.54
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene

2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene (PubChem CID 135031647) has the molecular formula C32H24O8S4 and a molecular weight of 664.80 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
PubChem CID135031647
Molecular FormulaC32H24O8S4
Molecular Weight664.80 g/mol
Exact Mass664.04
IUPAC Name2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
SMILESCOc1c(OC)c2sc3c(OC)c(OC)c4sc5c(OC)c(OC)c6sc7c(OC)c(OC)c8sc1c1c8c7c6c5c4c3c21
InChIInChI=1S/C32H24O8S4/c1-33-17-18(34-2)26-10-9-11-13-15-16-14-12(10)28(42-26)21(37-5)22(38-6)30(14)44-32(16)24(40-8)23(39-7)31(15)43-29(13)20(36-4)19(35-3)27(11)41-25(9)17/h1-8H3
InChIKeyKMPSWRTXAFRDRD-UHFFFAOYSA-N
XLogP9.54
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene with MolForge

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Related Compounds

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CID 135032136
3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
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3,4,5-trimethoxythiophen-2-amine
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5-amino-3,4-dimethoxythiophene-2-carboxylic acid
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CID 159323591
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CID 102382483
1,2,3,4,5,6,7,8-octamethoxyanthracene
CID 174988413
2,3,5-trimethoxy-4-[(2,4,5-trimethoxythiophen-3-yl)disulfanyl]thiophene
CID 139909565
2,3-dibromo-4,5-dimethoxythiophene
CID 178076239

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The IUPAC name of 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene (CID 135031647) is 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The canonical SMILES for 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene is COc1c(OC)c2sc3c(OC)c(OC)c4sc5c(OC)c(OC)c6sc7c(OC)c(OC)c8sc1c1c8c7c6c5c4c3c21.
What is the InChIKey of 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The InChIKey is KMPSWRTXAFRDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O8S4/c1-33-17-18(34-2)26-10-9-11-13-15-16-14-12(10)28(42-26)21(37-5)22(38-6)30(14)44-32(16)24(40-8)23(39-7)31(15)43-29(13)20(36-4)19(35-3)27(11)41-25(9)17/h1-8H3.
What are the key properties of 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene has a molecular weight of 664.80 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octamethoxy-5,10,15,28-tetrathianonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene is sourced from PubChem (CID 135031647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).