12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid

C44H43N9O2 — CID 173295208

IUPAC12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC12N=C(Nc3[nH]c(c4ccccc34)N=C3N=C(/N=c4\[nH]c(c5ccccc45)=N1)c1ccccc13)c1ccccc12
InChIInChI=1S/C44H43N9O2/c54-36(55)26-8-6-4-2-1-3-5-7-17-27-45-44-35-25-16-15-24-34(35)43(53-44)51-40-31-21-12-11-20-30(31)39(48-40)47-37-28-18-9-10-19-29(28)38(46-37)49-41-32-22-13-14-23-33(32)42(50-41)52-44/h9-16,18-25,45,48H,1-8,17,26-27H2,(H,51,53)(H,54,55)(H,46,47,49,50,52)
InChIKeyNCJYAJNVCHTDEL-UHFFFAOYSA-N
MW729.89 g/mol
LogP8.00
Rot. Bonds13

About 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid

12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid (PubChem CID 173295208) has the molecular formula C44H43N9O2 and a molecular weight of 729.89 g/mol. Its IUPAC name is 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid.

Molecular Properties

Compound Name12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid
PubChem CID173295208
Molecular FormulaC44H43N9O2
Molecular Weight729.89 g/mol
Exact Mass729.35
IUPAC Name12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC12N=C(Nc3[nH]c(c4ccccc34)N=C3N=C(/N=c4\[nH]c(c5ccccc45)=N1)c1ccccc13)c1ccccc12
InChIInChI=1S/C44H43N9O2/c54-36(55)26-8-6-4-2-1-3-5-7-17-27-45-44-35-25-16-15-24-34(35)43(53-44)51-40-31-21-12-11-20-30(31)39(48-40)47-37-28-18-9-10-19-29(28)38(46-37)49-41-32-22-13-14-23-33(32)42(50-41)52-44/h9-16,18-25,45,48H,1-8,17,26-27H2,(H,51,53)(H,54,55)(H,46,47,49,50,52)
InChIKeyNCJYAJNVCHTDEL-UHFFFAOYSA-N
XLogP8.00
TPSA154.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid?
The IUPAC name of 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid (CID 173295208) is 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid.
What is the SMILES notation for 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid?
The canonical SMILES for 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid is O=C(O)CCCCCCCCCCCNC12N=C(Nc3[nH]c(c4ccccc34)N=C3N=C(/N=c4\[nH]c(c5ccccc45)=N1)c1ccccc13)c1ccccc12.
What is the InChIKey of 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid?
The InChIKey is NCJYAJNVCHTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N9O2/c54-36(55)26-8-6-4-2-1-3-5-7-17-27-45-44-35-25-16-15-24-34(35)43(53-44)51-40-31-21-12-11-20-30(31)39(48-40)47-37-28-18-9-10-19-29(28)38(46-37)49-41-32-22-13-14-23-33(32)42(50-41)52-44/h9-16,18-25,45,48H,1-8,17,26-27H2,(H,51,53)(H,54,55)(H,46,47,49,50,52).
What are the key properties of 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid?
12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid has a molecular weight of 729.89 g/mol, XLogP of 8.00, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(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-2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-octadecaen-1-ylamino)dodecanoic acid is sourced from PubChem (CID 173295208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).