5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid

C52H50N8O8 — CID 10533956

IUPAC5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)O)cccc51)c1c(CCCCC(=O)O)cccc41)-c1c(CCCCC(=O)O)cccc1-3
InChIInChI=1S/C52H50N8O8/c61-37(62)25-5-1-13-29-17-9-21-33-41(29)49-53-45(33)58-50-43-31(15-3-7-27-39(65)66)19-11-23-35(43)47(55-50)60-52-44-32(16-4-8-28-40(67)68)20-12-24-36(44)48(56-52)59-51-42-30(14-2-6-26-38(63)64)18-10-22-34(42)46(54-51)57-49/h9-12,17-24H,1-8,13-16,25-28H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,53,54,55,56,57,58,59,60)
InChIKeyYHCYHCUGFJFKOX-UHFFFAOYSA-N
MW915.02 g/mol
LogP10.06
Rot. Bonds20

About 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid

5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid (PubChem CID 10533956) has the molecular formula C52H50N8O8 and a molecular weight of 915.02 g/mol. Its IUPAC name is 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid
PubChem CID10533956
Molecular FormulaC52H50N8O8
Molecular Weight915.02 g/mol
Exact Mass914.38
IUPAC Name5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)O)cccc51)c1c(CCCCC(=O)O)cccc41)-c1c(CCCCC(=O)O)cccc1-3
InChIInChI=1S/C52H50N8O8/c61-37(62)25-5-1-13-29-17-9-21-33-41(29)49-53-45(33)58-50-43-31(15-3-7-27-39(65)66)19-11-23-35(43)47(55-50)60-52-44-32(16-4-8-28-40(67)68)20-12-24-36(44)48(56-52)59-51-42-30(14-2-6-26-38(63)64)18-10-22-34(42)46(54-51)57-49/h9-12,17-24H,1-8,13-16,25-28H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,53,54,55,56,57,58,59,60)
InChIKeyYHCYHCUGFJFKOX-UHFFFAOYSA-N
XLogP10.06
TPSA258.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.02
LogP ≤ 510.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
29H,31H-Phthalocyanine, 2,9,16,23-tetraphenyl-
CID 16180974
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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
CID 136077039
Phthalocyanine vanadyl
CID 136335840
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-1,3(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene
CID 8979
31h-Phthalocyanine
CID 5282330
2,3,9,10,16,17,23,24-Octacarboxyphthalocyanine
CID 16154916
6,15,24,33-Tetraphenyl-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene
CID 25078168
Carboxyphthalocyanine
CID 129674794
Octyloxyphthalocyanine
CID 129765846
5,8,14,17,23,26,32,35-Octakis-decyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135448986
6,7,15,16,24,25,33,34-Octahexadecyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135810731

Frequently Asked Questions

What is the IUPAC name of 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid?
The IUPAC name of 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid (CID 10533956) is 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid.
What is the SMILES notation for 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid?
The canonical SMILES for 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid is O=C(O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)O)cccc51)c1c(CCCCC(=O)O)cccc41)-c1c(CCCCC(=O)O)cccc1-3.
What is the InChIKey of 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid?
The InChIKey is YHCYHCUGFJFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8O8/c61-37(62)25-5-1-13-29-17-9-21-33-41(29)49-53-45(33)58-50-43-31(15-3-7-27-39(65)66)19-11-23-35(43)47(55-50)60-52-44-32(16-4-8-28-40(67)68)20-12-24-36(44)48(56-52)59-51-42-30(14-2-6-26-38(63)64)18-10-22-34(42)46(54-51)57-49/h9-12,17-24H,1-8,13-16,25-28H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,53,54,55,56,57,58,59,60).
What are the key properties of 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid?
5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid has a molecular weight of 915.02 g/mol, XLogP of 10.06, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14,23,32-tris(4-carboxybutyl)-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoic acid is sourced from PubChem (CID 10533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).