9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate

C110H151NO22Si3 — CID 58224481

IUPAC9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(C)(CC(C)(CC(C)(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C110H151NO22Si3/c1-25-101(6,90(113)124-65-82-49-35-28-36-50-82)73-103(8,92(115)125-66-83-51-37-29-38-52-83)75-105(10,93(116)126-67-84-53-39-30-40-54-84)77-107(12,95(118)128-69-86-57-43-32-44-58-86)79-109(14,97(120)130-71-88-61-47-34-48-62-88)80-108(13,96(119)129-70-87-59-45-33-46-60-87)78-106(11,94(117)127-68-85-55-41-31-42-56-85)76-104(9,91(114)123-64-63-111(26-2)27-3)81-110(15,99(122)133-136(22,23)24)74-102(7,98(121)132-135(19,20)21)72-100(4,5)89(112)131-134(16,17)18/h28-62H,25-27,63-81H2,1-24H3
InChIKeyVLFAEVXNQBEFFO-UHFFFAOYSA-N
MW1923.66 g/mol
LogP22.61
Rot. Bonds54

About 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate

9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate (PubChem CID 58224481) has the molecular formula C110H151NO22Si3 and a molecular weight of 1923.66 g/mol. Its IUPAC name is 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate.

Molecular Properties

Compound Name9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
PubChem CID58224481
Molecular FormulaC110H151NO22Si3
Molecular Weight1923.66 g/mol
Exact Mass1922.00
IUPAC Name9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(C)(CC(C)(CC(C)(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C110H151NO22Si3/c1-25-101(6,90(113)124-65-82-49-35-28-36-50-82)73-103(8,92(115)125-66-83-51-37-29-38-52-83)75-105(10,93(116)126-67-84-53-39-30-40-54-84)77-107(12,95(118)128-69-86-57-43-32-44-58-86)79-109(14,97(120)130-71-88-61-47-34-48-62-88)80-108(13,96(119)129-70-87-59-45-33-46-60-87)78-106(11,94(117)127-68-85-55-41-31-42-56-85)76-104(9,91(114)123-64-63-111(26-2)27-3)81-110(15,99(122)133-136(22,23)24)74-102(7,98(121)132-135(19,20)21)72-100(4,5)89(112)131-134(16,17)18/h28-62H,25-27,63-81H2,1-24H3
InChIKeyVLFAEVXNQBEFFO-UHFFFAOYSA-N
XLogP22.61
TPSA292.54 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds54
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.66
LogP ≤ 522.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate with MolForge

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Related Compounds

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Triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58122029
Icosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58122042
Pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 58122058
Pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 58122068
9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-(oxiran-2-ylmethyl) 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate
CID 58224482
Nonabenzyl 1,1,3,5,7,9,11,13,15,17-decamethyloctadecane-1,3,5,7,9,11,13,15,17-nonacarboxylate
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5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
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7-[3-(Diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
CID 88940001
8-O,10-O,12-O,14-O,16-O,18-O,20-O-heptabenzyl 6-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,6,8,10,12,14,16,18,20-dodecamethyldocosane-1,3,5,6,8,10,12,14,16,18,20-undecacarboxylate
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Frequently Asked Questions

What is the IUPAC name of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?
The IUPAC name of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate (CID 58224481) is 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate.
What is the SMILES notation for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?
The canonical SMILES for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate is CCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC(C)(CC(C)(CC(C)(C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C.
What is the InChIKey of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?
The InChIKey is VLFAEVXNQBEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H151NO22Si3/c1-25-101(6,90(113)124-65-82-49-35-28-36-50-82)73-103(8,92(115)125-66-83-51-37-29-38-52-83)75-105(10,93(116)126-67-84-53-39-30-40-54-84)77-107(12,95(118)128-69-86-57-43-32-44-58-86)79-109(14,97(120)130-71-88-61-47-34-48-62-88)80-108(13,96(119)129-70-87-59-45-33-46-60-87)78-106(11,94(117)127-68-85-55-41-31-42-56-85)76-104(9,91(114)123-64-63-111(26-2)27-3)81-110(15,99(122)133-136(22,23)24)74-102(7,98(121)132-135(19,20)21)72-100(4,5)89(112)131-134(16,17)18/h28-62H,25-27,63-81H2,1-24H3.
What are the key properties of 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate?
9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate has a molecular weight of 1923.66 g/mol, XLogP of 22.61, 54 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O,11-O,13-O,15-O,17-O,19-O,21-O-heptabenzyl 7-O-[2-(diethylamino)ethyl] 1-O,3-O,5-O-tris(trimethylsilyl) 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyltricosane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate is sourced from PubChem (CID 58224481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).