41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane

C128H240O40 — CID 101133824

IUPAC41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane
SMILESCCCC(C)(C)OCC1OC2OC3C(COC(C)(C)CCC)OC(OC4C(COC(C)(C)CCC)OC(OC5C(COC(C)(C)CCC)OC(OC6C(COC(C)(C)CCC)OC(OC7C(COC(C)(C)CCC)OC(OC8C(COC(C)(C)CCC)OC(OC9C(COC(C)(C)CCC)OC(OC1C(OCC)C2OCC)C(OCC)C9OCC)C(OCC)C8OCC)C(OCC)C7OCC)C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC
InChIInChI=1S/C128H240O40/c1-41-65-121(25,26)145-73-81-89-97(129-49-9)105(137-57-17)113(153-81)162-90-82(74-146-122(27,28)66-42-2)155-115(107(139-59-19)98(90)130-50-10)164-92-84(76-148-124(31,32)68-44-4)157-117(109(141-61-21)100(92)132-52-12)166-94-86(78-150-126(35,36)70-46-6)159-119(111(143-63-23)102(94)134-54-14)168-96-88(80-152-128(39,40)72-48-8)160-120(112(144-64-24)104(96)136-56-16)167-95-87(79-151-127(37,38)71-47-7)158-118(110(142-62-22)103(95)135-55-15)165-93-85(77-149-125(33,34)69-45-5)156-116(108(140-60-20)101(93)133-53-13)163-91-83(75-147-123(29,30)67-43-3)154-114(161-89)106(138-58-18)99(91)131-51-11/h81-120H,41-80H2,1-40H3
InChIKeyGOHPVKAEJKYJFP-UHFFFAOYSA-N
MW2419.29 g/mol
LogP20.12
Rot. Bonds72

About 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane

41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane (PubChem CID 101133824) has the molecular formula C128H240O40 and a molecular weight of 2419.29 g/mol. Its IUPAC name is 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane.

Molecular Properties

Compound Name41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane
PubChem CID101133824
Molecular FormulaC128H240O40
Molecular Weight2419.29 g/mol
Exact Mass2417.67
IUPAC Name41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane
SMILESCCCC(C)(C)OCC1OC2OC3C(COC(C)(C)CCC)OC(OC4C(COC(C)(C)CCC)OC(OC5C(COC(C)(C)CCC)OC(OC6C(COC(C)(C)CCC)OC(OC7C(COC(C)(C)CCC)OC(OC8C(COC(C)(C)CCC)OC(OC9C(COC(C)(C)CCC)OC(OC1C(OCC)C2OCC)C(OCC)C9OCC)C(OCC)C8OCC)C(OCC)C7OCC)C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC
InChIInChI=1S/C128H240O40/c1-41-65-121(25,26)145-73-81-89-97(129-49-9)105(137-57-17)113(153-81)162-90-82(74-146-122(27,28)66-42-2)155-115(107(139-59-19)98(90)130-50-10)164-92-84(76-148-124(31,32)68-44-4)157-117(109(141-61-21)100(92)132-52-12)166-94-86(78-150-126(35,36)70-46-6)159-119(111(143-63-23)102(94)134-54-14)168-96-88(80-152-128(39,40)72-48-8)160-120(112(144-64-24)104(96)136-56-16)167-95-87(79-151-127(37,38)71-47-7)158-118(110(142-62-22)103(95)135-55-15)165-93-85(77-149-125(33,34)69-45-5)156-116(108(140-60-20)101(93)133-53-13)163-91-83(75-147-123(29,30)67-43-3)154-114(161-89)106(138-58-18)99(91)131-51-11/h81-120H,41-80H2,1-40H3
InChIKeyGOHPVKAEJKYJFP-UHFFFAOYSA-N
XLogP20.12
TPSA369.20 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds72
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002419.29
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane with MolForge

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Related Compounds

3-fluoro-2-(2-methylpentan-2-yl)-5-(2-methylpentan-2-yloxymethyl)-4-propan-2-yloxyoxolane
CID 167283417
2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid
CID 10953414
tert-butyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,45R,47R,49R)-10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 71317199
(1R,3R,6R,8S,11R,13R,16R,18R,21R,23R,26R,28R,31R,33R,36S,38S,40S,42S,44S,46S,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 133126616
2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40R,41S,42S,43S,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-38-yl]oxy]ethanol
CID 15970578
(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,48,49-dodecol
CID 25197458
[42,44,46,48,50,52,54,56-octapentoxy-5,10,15,20,25,30,35,40-octakis(pentoxymethyl)-43,45,47,49,51,53,55-heptakis[(2,2,2-trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-41-yl] 2,2,2-trifluoroacetate
CID 101004369
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis[(2-bromo-2-methylpropanoyl)oxy]-10,15,20,25,30,35-hexakis[(2-bromo-2-methylpropanoyl)oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-bromo-2-methylpropanoate
CID 177404787
3,4-bis(2-methylpentan-2-yloxy)oxolane
CID 155451915
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
CID 177404048
tert-butyl-[[(1R,3R,5S,6R,8R,10S,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30S,31R,33R,35S,36S,37R,38S,39R,40R,41S,42R,43S,44S,45R,46S,47R,48S,49R)-38-[tert-butyl(dimethyl)silyl]oxy-10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 21457024

Frequently Asked Questions

What is the IUPAC name of 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane?
The IUPAC name of 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane (CID 101133824) is 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane.
What is the SMILES notation for 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane?
The canonical SMILES for 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane is CCCC(C)(C)OCC1OC2OC3C(COC(C)(C)CCC)OC(OC4C(COC(C)(C)CCC)OC(OC5C(COC(C)(C)CCC)OC(OC6C(COC(C)(C)CCC)OC(OC7C(COC(C)(C)CCC)OC(OC8C(COC(C)(C)CCC)OC(OC9C(COC(C)(C)CCC)OC(OC1C(OCC)C2OCC)C(OCC)C9OCC)C(OCC)C8OCC)C(OCC)C7OCC)C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC.
What is the InChIKey of 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane?
The InChIKey is GOHPVKAEJKYJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H240O40/c1-41-65-121(25,26)145-73-81-89-97(129-49-9)105(137-57-17)113(153-81)162-90-82(74-146-122(27,28)66-42-2)155-115(107(139-59-19)98(90)130-50-10)164-92-84(76-148-124(31,32)68-44-4)157-117(109(141-61-21)100(92)132-52-12)166-94-86(78-150-126(35,36)70-46-6)159-119(111(143-63-23)102(94)134-54-14)168-96-88(80-152-128(39,40)72-48-8)160-120(112(144-64-24)104(96)136-56-16)167-95-87(79-151-127(37,38)71-47-7)158-118(110(142-62-22)103(95)135-55-15)165-93-85(77-149-125(33,34)69-45-5)156-116(108(140-60-20)101(93)133-53-13)163-91-83(75-147-123(29,30)67-43-3)154-114(161-89)106(138-58-18)99(91)131-51-11/h81-120H,41-80H2,1-40H3.
What are the key properties of 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane?
41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane has a molecular weight of 2419.29 g/mol, XLogP of 20.12, 72 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecaethoxy-5,10,15,20,25,30,35,40-octakis(2-methylpentan-2-yloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane is sourced from PubChem (CID 101133824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).