4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane

C61H104O35 — CID 177497370

IUPAC4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane
SMILESCOCC1OC2OC3C(COC)OC(OC4C(OC)C(OC)C5OC6C(COC4(COC)O5)OC(OC4C(COC)OC(OC5C(OC)C(OC)C7OC8C(COC5(COC)O7)OC(OC1C(OC)C2OC)C(OC)C8OC)C(OC)C4OC)C(OC)C6OC)C(OC)C3OC
InChIInChI=1S/C61H104O35/c1-62-20-27-32-37(67-6)44(74-13)53(83-27)88-33-28(21-63-2)84-56(47(77-16)38(33)68-7)93-51-42(72-11)49(79-18)59-92-36-31(24-82-60(51,96-59)25-65-4)87-55(46(76-15)41(36)71-10)90-34-29(22-64-3)85-57(48(78-17)39(34)69-8)94-52-43(73-12)50(80-19)58-91-35-30(23-81-61(52,95-58)26-66-5)86-54(89-32)45(75-14)40(35)70-9/h27-59H,20-26H2,1-19H3
InChIKeyXRKKJCYXYFKGFY-UHFFFAOYSA-N
MW1397.47 g/mol
LogP-2.07
Rot. Bonds24

About 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane

4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane (PubChem CID 177497370) has the molecular formula C61H104O35 and a molecular weight of 1397.47 g/mol. Its IUPAC name is 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane.

Molecular Properties

Compound Name4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane
PubChem CID177497370
Molecular FormulaC61H104O35
Molecular Weight1397.47 g/mol
Exact Mass1396.64
IUPAC Name4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane
SMILESCOCC1OC2OC3C(COC)OC(OC4C(OC)C(OC)C5OC6C(COC4(COC)O5)OC(OC4C(COC)OC(OC5C(OC)C(OC)C7OC8C(COC5(COC)O7)OC(OC1C(OC)C2OC)C(OC)C8OC)C(OC)C4OC)C(OC)C6OC)C(OC)C3OC
InChIInChI=1S/C61H104O35/c1-62-20-27-32-37(67-6)44(74-13)53(83-27)88-33-28(21-63-2)84-56(47(77-16)38(33)68-7)93-51-42(72-11)49(79-18)59-92-36-31(24-82-60(51,96-59)25-65-4)87-55(46(76-15)41(36)71-10)90-34-29(22-64-3)85-57(48(78-17)39(34)69-8)94-52-43(73-12)50(80-19)58-91-35-30(23-81-61(52,95-58)26-66-5)86-54(89-32)45(75-14)40(35)70-9/h27-59H,20-26H2,1-19H3
InChIKeyXRKKJCYXYFKGFY-UHFFFAOYSA-N
XLogP-2.07
TPSA323.05 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.47
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane with MolForge

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Related Compounds

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CID 133126616
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CID 102025585
(1R,3R,4R,6R,8R,9R,11R,13R,14S,15R,16R,18R,19R,21R,23R,24R,26R,28R,29S,30R,32R,41R,43R,44S,45R,46S,47R,48S,49R,50S)-14,15,29,30,43,44,45,46,47,48,49,50-dodecamethoxy-4,9,19,24-tetrakis(methoxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontane
CID 25228966
[(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)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(methoxymethyl)-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-25-yl]methanol
CID 10441604
[(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,47R,48S,49S,50S,51S,52R,53R,54S,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,25,30,35-hexakis(methoxymethyl)-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-20-yl]methanol
CID 15966972
[(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methanol
CID 10749018
(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene
CID 71696901
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-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-36,38,40,42,44,46,48-heptol
CID 15973770
(1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid
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CID 102101442
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
N,N'-bis[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)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-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]nonatetracontan-39-yl]oxy]ethyl]propanediamide
CID 25223746

Frequently Asked Questions

What is the IUPAC name of 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane?
The IUPAC name of 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane (CID 177497370) is 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane.
What is the SMILES notation for 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane?
The canonical SMILES for 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane is COCC1OC2OC3C(COC)OC(OC4C(OC)C(OC)C5OC6C(COC4(COC)O5)OC(OC4C(COC)OC(OC5C(OC)C(OC)C7OC8C(COC5(COC)O7)OC(OC1C(OC)C2OC)C(OC)C8OC)C(OC)C4OC)C(OC)C6OC)C(OC)C3OC.
What is the InChIKey of 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane?
The InChIKey is XRKKJCYXYFKGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H104O35/c1-62-20-27-32-37(67-6)44(74-13)53(83-27)88-33-28(21-63-2)84-56(47(77-16)38(33)68-7)93-51-42(72-11)49(79-18)59-92-36-31(24-82-60(51,96-59)25-65-4)87-55(46(76-15)41(36)71-10)90-34-29(22-64-3)85-57(48(78-17)39(34)69-8)94-52-43(73-12)50(80-19)58-91-35-30(23-81-61(52,95-58)26-66-5)86-54(89-32)45(75-14)40(35)70-9/h27-59H,20-26H2,1-19H3.
What are the key properties of 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane?
4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane has a molecular weight of 1397.47 g/mol, XLogP of -2.07, 24 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,13,14,23,24,32,33,44,45,46,47,50,51-tetradecamethoxy-10,19,29,38,43-pentakis(methoxymethyl)-2,9,11,16,18,21,28,30,35,37,40,42,48,49,52,53-hexadecaoxadecacyclo[39.2.2.217,20.236,39.13,7.16,12.122,26.125,31.010,15.029,34]tripentacontane is sourced from PubChem (CID 177497370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).