[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

C126H175Br21O56 — CID 177404787

IUPAC[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
SMILESCC(C)(Br)C(=O)OCC1OC2OC3C(COC(=O)C(C)(C)Br)OC(OC4C(COC(=O)C(C)(C)Br)OC(OC5C(COC(=O)C(C)(C)Br)OC(OC6C(COC(=O)C(C)(C)Br)OC(OC7C(COC(=O)C(C)(C)Br)OC(OC8C(COC(=O)C(C)(C)Br)OC(OC1C(OC(=O)C(C)(C)Br)C2OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C8OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C7OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C6OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C5OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C4OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C3OC(=O)C(C)(C)Br
InChIInChI=1S/C126H175Br21O56/c1-106(2,127)85(148)169-43-50-57-64(190-92(155)113(15,16)134)71(197-99(162)120(29,30)141)78(176-50)184-58-51(44-170-86(149)107(3,4)128)178-80(73(199-101(164)122(33,34)143)65(58)191-93(156)114(17,18)135)186-60-53(46-172-88(151)109(7,8)130)180-82(75(201-103(166)124(37,38)145)67(60)193-95(158)116(21,22)137)188-62-55(48-174-90(153)111(11,12)132)182-84(77(203-105(168)126(41,42)147)69(62)195-97(160)118(25,26)139)189-63-56(49-175-91(154)112(13,14)133)181-83(76(202-104(167)125(39,40)146)70(63)196-98(161)119(27,28)140)187-61-54(47-173-89(152)110(9,10)131)179-81(74(200-102(165)123(35,36)144)68(61)194-96(159)117(23,24)138)185-59-52(45-171-87(150)108(5,6)129)177-79(183-57)72(198-100(163)121(31,32)142)66(59)192-94(157)115(19,20)136/h50-84H,43-49H2,1-42H3
InChIKeyFGAFPGKJDYFUGS-UHFFFAOYSA-N
MW4263.71 g/mol
LogP20.98
Rot. Bonds49

About [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

[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 (PubChem CID 177404787) has the molecular formula C126H175Br21O56 and a molecular weight of 4263.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177404787
Molecular FormulaC126H175Br21O56
Molecular Weight4263.71 g/mol
Exact Mass4241.37
IUPAC Name[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
SMILESCC(C)(Br)C(=O)OCC1OC2OC3C(COC(=O)C(C)(C)Br)OC(OC4C(COC(=O)C(C)(C)Br)OC(OC5C(COC(=O)C(C)(C)Br)OC(OC6C(COC(=O)C(C)(C)Br)OC(OC7C(COC(=O)C(C)(C)Br)OC(OC8C(COC(=O)C(C)(C)Br)OC(OC1C(OC(=O)C(C)(C)Br)C2OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C8OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C7OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C6OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C5OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C4OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C3OC(=O)C(C)(C)Br
InChIInChI=1S/C126H175Br21O56/c1-106(2,127)85(148)169-43-50-57-64(190-92(155)113(15,16)134)71(197-99(162)120(29,30)141)78(176-50)184-58-51(44-170-86(149)107(3,4)128)178-80(73(199-101(164)122(33,34)143)65(58)191-93(156)114(17,18)135)186-60-53(46-172-88(151)109(7,8)130)180-82(75(201-103(166)124(37,38)145)67(60)193-95(158)116(21,22)137)188-62-55(48-174-90(153)111(11,12)132)182-84(77(203-105(168)126(41,42)147)69(62)195-97(160)118(25,26)139)189-63-56(49-175-91(154)112(13,14)133)181-83(76(202-104(167)125(39,40)146)70(63)196-98(161)119(27,28)140)187-61-54(47-173-89(152)110(9,10)131)179-81(74(200-102(165)123(35,36)144)68(61)194-96(159)117(23,24)138)185-59-52(45-171-87(150)108(5,6)129)177-79(183-57)72(198-100(163)121(31,32)142)66(59)192-94(157)115(19,20)136/h50-84H,43-49H2,1-42H3
InChIKeyFGAFPGKJDYFUGS-UHFFFAOYSA-N
XLogP20.98
TPSA681.52 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds49
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004263.71
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11760061
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-10,15,20,25-tetrakis(acetyloxymethyl)-30-(prop-2-enoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 50917667
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecaacetyloxy-10,15,20,25,30,35,40-heptakis(acetyloxymethyl)-55-prop-2-ynoxy-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-5-yl]methyl acetate
CID 71528679
[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
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis[(2-amino-2-methylpropanoyl)oxy]oxan-2-yl]methyl 2-amino-2-methylpropanoate
CID 10677799
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-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] propanoate
CID 177477701
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(Br)C(=O)OCC1OC2OC3C(COC(=O)C(C)(C)Br)OC(OC4C(COC(=O)C(C)(C)Br)OC(OC5C(COC(=O)C(C)(C)Br)OC(OC6C(COC(=O)C(C)(C)Br)OC(OC7C(COC(=O)C(C)(C)Br)OC(OC8C(COC(=O)C(C)(C)Br)OC(OC1C(OC(=O)C(C)(C)Br)C2OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C8OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C7OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C6OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C5OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C4OC(=O)C(C)(C)Br)C(OC(=O)C(C)(C)Br)C3OC(=O)C(C)(C)Br.
What is the InChIKey of [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?
The InChIKey is FGAFPGKJDYFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H175Br21O56/c1-106(2,127)85(148)169-43-50-57-64(190-92(155)113(15,16)134)71(197-99(162)120(29,30)141)78(176-50)184-58-51(44-170-86(149)107(3,4)128)178-80(73(199-101(164)122(33,34)143)65(58)191-93(156)114(17,18)135)186-60-53(46-172-88(151)109(7,8)130)180-82(75(201-103(166)124(37,38)145)67(60)193-95(158)116(21,22)137)188-62-55(48-174-90(153)111(11,12)132)182-84(77(203-105(168)126(41,42)147)69(62)195-97(160)118(25,26)139)189-63-56(49-175-91(154)112(13,14)133)181-83(76(202-104(167)125(39,40)146)70(63)196-98(161)119(27,28)140)187-61-54(47-173-89(152)110(9,10)131)179-81(74(200-102(165)123(35,36)144)68(61)194-96(159)117(23,24)138)185-59-52(45-171-87(150)108(5,6)129)177-79(183-57)72(198-100(163)121(31,32)142)66(59)192-94(157)115(19,20)136/h50-84H,43-49H2,1-42H3.
What are the key properties of [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?
[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 has a molecular weight of 4263.71 g/mol, XLogP of 20.98, 49 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177404787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).