5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene

C32H34N4O8 — CID 122229905

IUPAC5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene
SMILESCOC1=C(OC)c2ccc3[nH]c(ccc4nc(ccc5[nH]c(ccc1n2)c(OC)c5OC)C(OC)=C4OC)c(OC)c3OC
InChIInChI=1S/C32H34N4O8/c1-37-25-17-9-10-19-27(39-3)29(41-5)21(34-19)13-14-23-31(43-7)32(44-8)24(36-23)16-15-22-30(42-6)28(40-4)20(35-22)12-11-18(33-17)26(25)38-2/h9-16,33,36H,1-8H3/b10-9-,12-11-,14-13-,16-15-,17-9-,18-11-,19-10+,20-12+,21-13+,22-15+,23-14+,24-16+
InChIKeyVFXKSRVYXVEUCJ-XAJWITAYSA-N
MW602.64 g/mol
LogP5.71
Rot. Bonds8

About 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene

5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene (PubChem CID 122229905) has the molecular formula C32H34N4O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene
PubChem CID122229905
Molecular FormulaC32H34N4O8
Molecular Weight602.64 g/mol
Exact Mass602.24
IUPAC Name5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene
SMILESCOC1=C(OC)c2ccc3[nH]c(ccc4nc(ccc5[nH]c(ccc1n2)c(OC)c5OC)C(OC)=C4OC)c(OC)c3OC
InChIInChI=1S/C32H34N4O8/c1-37-25-17-9-10-19-27(39-3)29(41-5)21(34-19)13-14-23-31(43-7)32(44-8)24(36-23)16-15-22-30(42-6)28(40-4)20(35-22)12-11-18(33-17)26(25)38-2/h9-16,33,36H,1-8H3/b10-9-,12-11-,14-13-,16-15-,17-9-,18-11-,19-10+,20-12+,21-13+,22-15+,23-14+,24-16+
InChIKeyVFXKSRVYXVEUCJ-XAJWITAYSA-N
XLogP5.71
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene?
The IUPAC name of 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene (CID 122229905) is 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene.
What is the SMILES notation for 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene?
The canonical SMILES for 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene is COC1=C(OC)c2ccc3[nH]c(ccc4nc(ccc5[nH]c(ccc1n2)c(OC)c5OC)C(OC)=C4OC)c(OC)c3OC.
What is the InChIKey of 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene?
The InChIKey is VFXKSRVYXVEUCJ-XAJWITAYSA-N. The full InChI is InChI=1S/C32H34N4O8/c1-37-25-17-9-10-19-27(39-3)29(41-5)21(34-19)13-14-23-31(43-7)32(44-8)24(36-23)16-15-22-30(42-6)28(40-4)20(35-22)12-11-18(33-17)26(25)38-2/h9-16,33,36H,1-8H3/b10-9-,12-11-,14-13-,16-15-,17-9-,18-11-,19-10+,20-12+,21-13+,22-15+,23-14+,24-16+.
What are the key properties of 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene?
5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene has a molecular weight of 602.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,11,12,17,18,23,24-octamethoxy-25,26,27,28-tetrazapentacyclo[20.2.1.14,7.110,13.116,19]octacosa-1(25),2,4,6,8,10(27),11,13,15,17,19,21,23-tridecaene is sourced from PubChem (CID 122229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).