acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium

C36H41LuN5O5-2 — CID 11285803

IUPACacetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium
SMILESCC(=O)O.CCc1c(CC)c2[n-]c1cc1nc(cnc3ccccc3ncc3[n-]c(c(CCCO)c3C)c2=O)C(C)=C1CCCO.[Lu]
InChIInChI=1S/C34H38N5O3.C2H4O2.Lu/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32;1-2(3)4;/h7-8,13-14,17-19,40-41H,5-6,9-12,15-16H2,1-4H3,(H-,35,36,37,38,39,42);1H3,(H,3,4);/q-1;;/p-1
InChIKeyOFEOJVAGFPZETO-UHFFFAOYSA-M
MW798.72 g/mol
LogP5.32
Rot. Bonds8

About acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium

acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium (PubChem CID 11285803) has the molecular formula C36H41LuN5O5-2 and a molecular weight of 798.72 g/mol. Its IUPAC name is acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium.

Molecular Properties

Compound Nameacetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium
PubChem CID11285803
Molecular FormulaC36H41LuN5O5-2
Molecular Weight798.72 g/mol
Exact Mass798.25
IUPAC Nameacetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium
SMILESCC(=O)O.CCc1c(CC)c2[n-]c1cc1nc(cnc3ccccc3ncc3[n-]c(c(CCCO)c3C)c2=O)C(C)=C1CCCO.[Lu]
InChIInChI=1S/C34H38N5O3.C2H4O2.Lu/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32;1-2(3)4;/h7-8,13-14,17-19,40-41H,5-6,9-12,15-16H2,1-4H3,(H-,35,36,37,38,39,42);1H3,(H,3,4);/q-1;;/p-1
InChIKeyOFEOJVAGFPZETO-UHFFFAOYSA-M
XLogP5.32
TPSA161.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.72
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium with MolForge

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Related Compounds

acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;gadolinium(2+)
CID 59981811
3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
CID 11787741
4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
CID 177489984
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
gallium;acetic acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 135416093
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
(2-azanidylcyclohexyl)azanide;4-[3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propylamino]-4-oxobutanoic acid;manganese;nitric acid;oxalic acid;platinum(2+);hydrate
CID 176610816
3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 86572614
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
CID 11039412
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
CID 10818419
palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145

Frequently Asked Questions

What is the IUPAC name of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium?
The IUPAC name of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium (CID 11285803) is acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium.
What is the SMILES notation for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium?
The canonical SMILES for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium is CC(=O)O.CCc1c(CC)c2[n-]c1cc1nc(cnc3ccccc3ncc3[n-]c(c(CCCO)c3C)c2=O)C(C)=C1CCCO.[Lu].
What is the InChIKey of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium?
The InChIKey is OFEOJVAGFPZETO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H38N5O3.C2H4O2.Lu/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32;1-2(3)4;/h7-8,13-14,17-19,40-41H,5-6,9-12,15-16H2,1-4H3,(H-,35,36,37,38,39,42);1H3,(H,3,4);/q-1;;/p-1.
What are the key properties of acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium?
acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium has a molecular weight of 798.72 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium is sourced from PubChem (CID 11285803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).