1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol

C122H198N8O24 — CID 142659531

IUPAC1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol
SMILESCCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCC)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-6)c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc51)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-4
InChIInChI=1S/C122H198N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-81-67-101-102(68-82(81)30-28-26-24-22-20-18-16-14-12-10-2)116-123-115(101)124-117-103-69-95(109(149)61-55-89(143)49-43-83(137)37-31-75(3)131)97(111(151)63-57-91(145)51-45-85(139)39-33-77(5)133)71-105(103)119(126-117)128-121-107-73-99(113(153)65-59-93(147)53-47-87(141)41-35-79(7)135)100(114(154)66-60-94(148)54-48-88(142)42-36-80(8)136)74-108(107)122(130-121)129-120-106-72-98(112(152)64-58-92(146)52-46-86(140)40-34-78(6)134)96(70-104(106)118(125-116)127-120)110(150)62-56-90(144)50-44-84(138)38-32-76(4)132/h67-80,83-94,109-114,131-154H,9-66H2,1-8H3,(H2,123,124,125,126,127,128,129,130)
InChIKeyBQLAEWIAAXDLQD-UHFFFAOYSA-N
MW2160.96 g/mol
LogP18.66
Rot. Bonds82

About 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol

1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol (PubChem CID 142659531) has the molecular formula C122H198N8O24 and a molecular weight of 2160.96 g/mol. Its IUPAC name is 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol.

Molecular Properties

Compound Name1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol
PubChem CID142659531
Molecular FormulaC122H198N8O24
Molecular Weight2160.96 g/mol
Exact Mass2159.45
IUPAC Name1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol
SMILESCCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCC)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-6)c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc51)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-4
InChIInChI=1S/C122H198N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-81-67-101-102(68-82(81)30-28-26-24-22-20-18-16-14-12-10-2)116-123-115(101)124-117-103-69-95(109(149)61-55-89(143)49-43-83(137)37-31-75(3)131)97(111(151)63-57-91(145)51-45-85(139)39-33-77(5)133)71-105(103)119(126-117)128-121-107-73-99(113(153)65-59-93(147)53-47-87(141)41-35-79(7)135)100(114(154)66-60-94(148)54-48-88(142)42-36-80(8)136)74-108(107)122(130-121)129-120-106-72-98(112(152)64-58-92(146)52-46-86(140)40-34-78(6)134)96(70-104(106)118(125-116)127-120)110(150)62-56-90(144)50-44-84(138)38-32-76(4)132/h67-80,83-94,109-114,131-154H,9-66H2,1-8H3,(H2,123,124,125,126,127,128,129,130)
InChIKeyBQLAEWIAAXDLQD-UHFFFAOYSA-N
XLogP18.66
TPSA594.44 Ų
H-Bond Donors26
H-Bond Acceptors30
Rotatable Bonds82
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002160.96
LogP ≤ 518.66
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol?
The IUPAC name of 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol (CID 142659531) is 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol.
What is the SMILES notation for 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol?
The canonical SMILES for 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol is CCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCC)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-6)c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc51)-c1cc(C(O)CCC(O)CCC(O)CCC(C)O)c(C(O)CCC(O)CCC(O)CCC(C)O)cc1-4.
What is the InChIKey of 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol?
The InChIKey is BQLAEWIAAXDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H198N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-81-67-101-102(68-82(81)30-28-26-24-22-20-18-16-14-12-10-2)116-123-115(101)124-117-103-69-95(109(149)61-55-89(143)49-43-83(137)37-31-75(3)131)97(111(151)63-57-91(145)51-45-85(139)39-33-77(5)133)71-105(103)119(126-117)128-121-107-73-99(113(153)65-59-93(147)53-47-87(141)41-35-79(7)135)100(114(154)66-60-94(148)54-48-88(142)42-36-80(8)136)74-108(107)122(130-121)129-120-106-72-98(112(152)64-58-92(146)52-46-86(140)40-34-78(6)134)96(70-104(106)118(125-116)127-120)110(150)62-56-90(144)50-44-84(138)38-32-76(4)132/h67-80,83-94,109-114,131-154H,9-66H2,1-8H3,(H2,123,124,125,126,127,128,129,130).
What are the key properties of 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol?
1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol has a molecular weight of 2160.96 g/mol, XLogP of 18.66, 82 rotatable bonds, 26 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[24,25-didodecyl-7,15,16,33,34-pentakis(1,4,7,10-tetrahydroxyundecyl)-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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-6-yl]undecane-1,4,7,10-tetrol is sourced from PubChem (CID 142659531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).