(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one

C32H18N8O — CID 135553902

IUPAC(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one
SMILESO=C1C=CC=C2C3=NC(=C12)Nc1[nH]c(c2ccccc12)/N=C1\N=C(/N=c2\[nH]/c(c4ccccc24)=N\3)c2ccccc21
InChIInChI=1S/C32H18N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-15,37,39H,(H,33,34,35,36,38,40)
InChIKeyQWGHZPYJMYPYGY-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.54
Rot. Bonds

About (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one

(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one (PubChem CID 135553902) has the molecular formula C32H18N8O and a molecular weight of 530.55 g/mol. Its IUPAC name is (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one.

Molecular Properties

Compound Name(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one
PubChem CID135553902
Molecular FormulaC32H18N8O
Molecular Weight530.55 g/mol
Exact Mass530.16
IUPAC Name(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one
SMILESO=C1C=CC=C2C3=NC(=C12)Nc1[nH]c(c2ccccc12)/N=C1\N=C(/N=c2\[nH]/c(c4ccccc24)=N\3)c2ccccc21
InChIInChI=1S/C32H18N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-15,37,39H,(H,33,34,35,36,38,40)
InChIKeyQWGHZPYJMYPYGY-UHFFFAOYSA-N
XLogP4.54
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one?
The IUPAC name of (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one (CID 135553902) is (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one.
What is the SMILES notation for (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one?
The canonical SMILES for (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one is O=C1C=CC=C2C3=NC(=C12)Nc1[nH]c(c2ccccc12)/N=C1\N=C(/N=c2\[nH]/c(c4ccccc24)=N\3)c2ccccc21.
What is the InChIKey of (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one?
The InChIKey is QWGHZPYJMYPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-15,37,39H,(H,33,34,35,36,38,40).
What are the key properties of (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one?
(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one has a molecular weight of 530.55 g/mol, XLogP of 4.54, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one is sourced from PubChem (CID 135553902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).