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

C109H149NO22Si3 — CID 88940002

IUPAC8-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
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)C(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/C109H149NO22Si3/c1-25-100(6,89(112)123-65-81-49-35-28-36-50-81)73-102(8,90(113)124-66-82-51-37-29-38-52-82)74-103(9,91(114)125-67-83-53-39-30-40-54-83)75-104(10,92(115)126-68-84-55-41-31-42-56-84)76-105(11,93(116)127-69-85-57-43-32-44-58-85)77-106(12,94(117)128-70-86-59-45-33-46-60-86)78-107(13,95(118)129-71-87-61-47-34-48-62-87)80-108(14,97(120)122-64-63-110(26-2)27-3)109(15,98(121)132-135(22,23)24)79-101(7,96(119)131-134(19,20)21)72-99(4,5)88(111)130-133(16,17)18/h28-62H,25-27,63-80H2,1-24H3
InChIKeyPMNMXXGZOLJDEW-UHFFFAOYSA-N
MW1909.63 g/mol
LogP22.22
Rot. Bonds53

About 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

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 (PubChem CID 88940002) has the molecular formula C109H149NO22Si3 and a molecular weight of 1909.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID88940002
Molecular FormulaC109H149NO22Si3
Molecular Weight1909.63 g/mol
Exact Mass1907.99
IUPAC Name8-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
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)C(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/C109H149NO22Si3/c1-25-100(6,89(112)123-65-81-49-35-28-36-50-81)73-102(8,90(113)124-66-82-51-37-29-38-52-82)74-103(9,91(114)125-67-83-53-39-30-40-54-83)75-104(10,92(115)126-68-84-55-41-31-42-56-84)76-105(11,93(116)127-69-85-57-43-32-44-58-85)77-106(12,94(117)128-70-86-59-45-33-46-60-86)78-107(13,95(118)129-71-87-61-47-34-48-62-87)80-108(14,97(120)122-64-63-110(26-2)27-3)109(15,98(121)132-135(22,23)24)79-101(7,96(119)131-134(19,20)21)72-99(4,5)88(111)130-133(16,17)18/h28-62H,25-27,63-80H2,1-24H3
InChIKeyPMNMXXGZOLJDEW-UHFFFAOYSA-N
XLogP22.22
TPSA292.54 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds53
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.63
LogP ≤ 522.22
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 88940002) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(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 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?
The InChIKey is PMNMXXGZOLJDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H149NO22Si3/c1-25-100(6,89(112)123-65-81-49-35-28-36-50-81)73-102(8,90(113)124-66-82-51-37-29-38-52-82)74-103(9,91(114)125-67-83-53-39-30-40-54-83)75-104(10,92(115)126-68-84-55-41-31-42-56-84)76-105(11,93(116)127-69-85-57-43-32-44-58-85)77-106(12,94(117)128-70-86-59-45-33-46-60-86)78-107(13,95(118)129-71-87-61-47-34-48-62-87)80-108(14,97(120)122-64-63-110(26-2)27-3)109(15,98(121)132-135(22,23)24)79-101(7,96(119)131-134(19,20)21)72-99(4,5)88(111)130-133(16,17)18/h28-62H,25-27,63-80H2,1-24H3.
What are the key properties of 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?
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 has a molecular weight of 1909.63 g/mol, XLogP of 22.22, 53 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88940002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).