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

C222H246O40 — CID 58122042

IUPACicosabenzyl 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
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C222H246O40/c1-23-204(4,184(224)244-125-164-86-46-25-47-87-164)145-206(6,186(226)246-127-166-90-50-27-51-91-166)147-208(8,188(228)248-129-168-94-54-29-55-95-168)149-210(10,190(230)250-131-170-98-58-31-59-99-170)151-212(12,192(232)252-133-172-102-62-33-63-103-172)153-214(14,194(234)254-135-174-106-66-35-67-107-174)155-216(16,196(236)256-137-176-110-70-37-71-111-176)157-218(18,198(238)258-139-178-114-74-39-75-115-178)159-220(20,200(240)260-141-180-118-78-41-79-119-180)161-222(22,202(242)262-143-182-122-82-43-83-123-182)162-221(21,201(241)261-142-181-120-80-42-81-121-181)160-219(19,199(239)259-140-179-116-76-40-77-117-179)158-217(17,197(237)257-138-177-112-72-38-73-113-177)156-215(15,195(235)255-136-175-108-68-36-69-109-175)154-213(13,193(233)253-134-173-104-64-34-65-105-173)152-211(11,191(231)251-132-171-100-60-32-61-101-171)150-209(9,189(229)249-130-169-96-56-30-57-97-169)148-207(7,187(227)247-128-167-92-52-28-53-93-167)146-205(5,185(225)245-126-165-88-48-26-49-89-165)144-203(2,3)183(223)243-124-163-84-44-24-45-85-163/h24-123H,23,124-162H2,1-22H3
InChIKeyMZRQLRQCGURFJV-UHFFFAOYSA-N
MW3554.37 g/mol
LogP43.82
Rot. Bonds99

About 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

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 (PubChem CID 58122042) has the molecular formula C222H246O40 and a molecular weight of 3554.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameicosabenzyl 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
PubChem CID58122042
Molecular FormulaC222H246O40
Molecular Weight3554.37 g/mol
Exact Mass3551.72
IUPAC Nameicosabenzyl 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
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C222H246O40/c1-23-204(4,184(224)244-125-164-86-46-25-47-87-164)145-206(6,186(226)246-127-166-90-50-27-51-91-166)147-208(8,188(228)248-129-168-94-54-29-55-95-168)149-210(10,190(230)250-131-170-98-58-31-59-99-170)151-212(12,192(232)252-133-172-102-62-33-63-103-172)153-214(14,194(234)254-135-174-106-66-35-67-107-174)155-216(16,196(236)256-137-176-110-70-37-71-111-176)157-218(18,198(238)258-139-178-114-74-39-75-115-178)159-220(20,200(240)260-141-180-118-78-41-79-119-180)161-222(22,202(242)262-143-182-122-82-43-83-123-182)162-221(21,201(241)261-142-181-120-80-42-81-121-181)160-219(19,199(239)259-140-179-116-76-40-77-117-179)158-217(17,197(237)257-138-177-112-72-38-73-113-177)156-215(15,195(235)255-136-175-108-68-36-69-109-175)154-213(13,193(233)253-134-173-104-64-34-65-105-173)152-211(11,191(231)251-132-171-100-60-32-61-101-171)150-209(9,189(229)249-130-169-96-56-30-57-97-169)148-207(7,187(227)247-128-167-92-52-28-53-93-167)146-205(5,185(225)245-126-165-88-48-26-49-89-165)144-203(2,3)183(223)243-124-163-84-44-24-45-85-163/h24-123H,23,124-162H2,1-22H3
InChIKeyMZRQLRQCGURFJV-UHFFFAOYSA-N
XLogP43.82
TPSA526.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds99
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003554.37
LogP ≤ 543.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MZRQLRQCGURFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C222H246O40/c1-23-204(4,184(224)244-125-164-86-46-25-47-87-164)145-206(6,186(226)246-127-166-90-50-27-51-91-166)147-208(8,188(228)248-129-168-94-54-29-55-95-168)149-210(10,190(230)250-131-170-98-58-31-59-99-170)151-212(12,192(232)252-133-172-102-62-33-63-103-172)153-214(14,194(234)254-135-174-106-66-35-67-107-174)155-216(16,196(236)256-137-176-110-70-37-71-111-176)157-218(18,198(238)258-139-178-114-74-39-75-115-178)159-220(20,200(240)260-141-180-118-78-41-79-119-180)161-222(22,202(242)262-143-182-122-82-43-83-123-182)162-221(21,201(241)261-142-181-120-80-42-81-121-181)160-219(19,199(239)259-140-179-116-76-40-77-117-179)158-217(17,197(237)257-138-177-112-72-38-73-113-177)156-215(15,195(235)255-136-175-108-68-36-69-109-175)154-213(13,193(233)253-134-173-104-64-34-65-105-173)152-211(11,191(231)251-132-171-100-60-32-61-101-171)150-209(9,189(229)249-130-169-96-56-30-57-97-169)148-207(7,187(227)247-128-167-92-52-28-53-93-167)146-205(5,185(225)245-126-165-88-48-26-49-89-165)144-203(2,3)183(223)243-124-163-84-44-24-45-85-163/h24-123H,23,124-162H2,1-22H3.
What are the key properties of 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?
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 has a molecular weight of 3554.37 g/mol, XLogP of 43.82, 99 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58122042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).