[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

C144H232F24O48 — CID 101004369

IUPAC[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
SMILESCCCCCOCC1OC2OC3C(COCCCCC)OC(OC4C(COCCCCC)OC(OC5C(COCCCCC)OC(OC6C(COCCCCC)OC(OC7C(COCCCCC)OC(OC8C(COCCCCC)OC(OC9C(COCCCCC)OC(OC1C(OC(=O)C(F)(F)F)C2OCCCCC)C(OCCCCC)C9OC(=O)C(F)(F)F)C(OCCCCC)C8OC(=O)C(F)(F)F)C(OCCCCC)C7OC(=O)C(F)(F)F)C(OCCCCC)C6OC(=O)C(F)(F)F)C(OCCCCC)C5OC(=O)C(F)(F)F)C(OCCCCC)C4OC(=O)C(F)(F)F)C(OCCCCC)C3OC(=O)C(F)(F)F
InChIInChI=1S/C144H232F24O48/c1-17-33-49-65-177-81-89-97-105(209-129(169)137(145,146)147)113(185-73-57-41-25-9)121(193-89)202-98-90(82-178-66-50-34-18-2)195-123(115(187-75-59-43-27-11)106(98)210-130(170)138(148,149)150)204-100-92(84-180-68-52-36-20-4)197-125(117(189-77-61-45-29-13)108(100)212-132(172)140(154,155)156)206-102-94(86-182-70-54-38-22-6)199-127(119(191-79-63-47-31-15)110(102)214-134(174)142(160,161)162)208-104-96(88-184-72-56-40-24-8)200-128(120(192-80-64-48-32-16)112(104)216-136(176)144(166,167)168)207-103-95(87-183-71-55-39-23-7)198-126(118(190-78-62-46-30-14)111(103)215-135(175)143(163,164)165)205-101-93(85-181-69-53-37-21-5)196-124(116(188-76-60-44-28-12)109(101)213-133(173)141(157,158)159)203-99-91(83-179-67-51-35-19-3)194-122(201-97)114(186-74-58-42-26-10)107(99)211-131(171)139(151,152)153/h89-128H,17-88H2,1-16H3
InChIKeyJZMNHXFFAVZVOD-UHFFFAOYSA-N
MW3187.34 g/mol
LogP26.93
Rot. Bonds96

About [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

[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 (PubChem CID 101004369) has the molecular formula C144H232F24O48 and a molecular weight of 3187.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101004369
Molecular FormulaC144H232F24O48
Molecular Weight3187.34 g/mol
Exact Mass3185.53
IUPAC Name[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
SMILESCCCCCOCC1OC2OC3C(COCCCCC)OC(OC4C(COCCCCC)OC(OC5C(COCCCCC)OC(OC6C(COCCCCC)OC(OC7C(COCCCCC)OC(OC8C(COCCCCC)OC(OC9C(COCCCCC)OC(OC1C(OC(=O)C(F)(F)F)C2OCCCCC)C(OCCCCC)C9OC(=O)C(F)(F)F)C(OCCCCC)C8OC(=O)C(F)(F)F)C(OCCCCC)C7OC(=O)C(F)(F)F)C(OCCCCC)C6OC(=O)C(F)(F)F)C(OCCCCC)C5OC(=O)C(F)(F)F)C(OCCCCC)C4OC(=O)C(F)(F)F)C(OCCCCC)C3OC(=O)C(F)(F)F
InChIInChI=1S/C144H232F24O48/c1-17-33-49-65-177-81-89-97-105(209-129(169)137(145,146)147)113(185-73-57-41-25-9)121(193-89)202-98-90(82-178-66-50-34-18-2)195-123(115(187-75-59-43-27-11)106(98)210-130(170)138(148,149)150)204-100-92(84-180-68-52-36-20-4)197-125(117(189-77-61-45-29-13)108(100)212-132(172)140(154,155)156)206-102-94(86-182-70-54-38-22-6)199-127(119(191-79-63-47-31-15)110(102)214-134(174)142(160,161)162)208-104-96(88-184-72-56-40-24-8)200-128(120(192-80-64-48-32-16)112(104)216-136(176)144(166,167)168)207-103-95(87-183-71-55-39-23-7)198-126(118(190-78-62-46-30-14)111(103)215-135(175)143(163,164)165)205-101-93(85-181-69-53-37-21-5)196-124(116(188-76-60-44-28-12)109(101)213-133(173)141(157,158)159)203-99-91(83-179-67-51-35-19-3)194-122(201-97)114(186-74-58-42-26-10)107(99)211-131(171)139(151,152)153/h89-128H,17-88H2,1-16H3
InChIKeyJZMNHXFFAVZVOD-UHFFFAOYSA-N
XLogP26.93
TPSA505.76 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds96
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003187.34
LogP ≤ 526.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
[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
[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
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCOCC1OC2OC3C(COCCCCC)OC(OC4C(COCCCCC)OC(OC5C(COCCCCC)OC(OC6C(COCCCCC)OC(OC7C(COCCCCC)OC(OC8C(COCCCCC)OC(OC9C(COCCCCC)OC(OC1C(OC(=O)C(F)(F)F)C2OCCCCC)C(OCCCCC)C9OC(=O)C(F)(F)F)C(OCCCCC)C8OC(=O)C(F)(F)F)C(OCCCCC)C7OC(=O)C(F)(F)F)C(OCCCCC)C6OC(=O)C(F)(F)F)C(OCCCCC)C5OC(=O)C(F)(F)F)C(OCCCCC)C4OC(=O)C(F)(F)F)C(OCCCCC)C3OC(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is JZMNHXFFAVZVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H232F24O48/c1-17-33-49-65-177-81-89-97-105(209-129(169)137(145,146)147)113(185-73-57-41-25-9)121(193-89)202-98-90(82-178-66-50-34-18-2)195-123(115(187-75-59-43-27-11)106(98)210-130(170)138(148,149)150)204-100-92(84-180-68-52-36-20-4)197-125(117(189-77-61-45-29-13)108(100)212-132(172)140(154,155)156)206-102-94(86-182-70-54-38-22-6)199-127(119(191-79-63-47-31-15)110(102)214-134(174)142(160,161)162)208-104-96(88-184-72-56-40-24-8)200-128(120(192-80-64-48-32-16)112(104)216-136(176)144(166,167)168)207-103-95(87-183-71-55-39-23-7)198-126(118(190-78-62-46-30-14)111(103)215-135(175)143(163,164)165)205-101-93(85-181-69-53-37-21-5)196-124(116(188-76-60-44-28-12)109(101)213-133(173)141(157,158)159)203-99-91(83-179-67-51-35-19-3)194-122(201-97)114(186-74-58-42-26-10)107(99)211-131(171)139(151,152)153/h89-128H,17-88H2,1-16H3.
What are the key properties of [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?
[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 has a molecular weight of 3187.34 g/mol, XLogP of 26.93, 96 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101004369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).