(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane

C99H144O40 — CID 15975567

IUPAC(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cccc(C(OC)(c2ccc(OC)cc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C99H144O40/c1-100-46-63-70-77(110-11)85(118-19)92(127-63)135-72-65(48-102-3)129-94(87(120-21)79(72)112-13)137-74-67(50-104-5)131-96(89(122-23)81(74)114-15)139-76-69(52-125-99(55-33-41-61(108-9)42-34-55,56-35-43-62(109-10)44-36-56)58-28-26-27-57(45-58)98(124-25,53-29-37-59(106-7)38-30-53)54-31-39-60(107-8)40-32-54)132-97(90(123-24)83(76)116-17)138-75-68(51-105-6)130-95(88(121-22)82(75)115-16)136-73-66(49-103-4)128-93(86(119-20)80(73)113-14)134-71-64(47-101-2)126-91(133-70)84(117-18)78(71)111-12/h26-45,63-97H,46-52H2,1-25H3/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-/m1/s1
InChIKeyQWOPVRLKGVAMOC-NZRCVUHKSA-N
MW1974.20 g/mol
LogP5.84
Rot. Bonds40

About (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane

(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane (PubChem CID 15975567) has the molecular formula C99H144O40 and a molecular weight of 1974.20 g/mol. Its IUPAC name is (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane.

Molecular Properties

Compound Name(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane
PubChem CID15975567
Molecular FormulaC99H144O40
Molecular Weight1974.20 g/mol
Exact Mass1972.92
IUPAC Name(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cccc(C(OC)(c2ccc(OC)cc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C99H144O40/c1-100-46-63-70-77(110-11)85(118-19)92(127-63)135-72-65(48-102-3)129-94(87(120-21)79(72)112-13)137-74-67(50-104-5)131-96(89(122-23)81(74)114-15)139-76-69(52-125-99(55-33-41-61(108-9)42-34-55,56-35-43-62(109-10)44-36-56)58-28-26-27-57(45-58)98(124-25,53-29-37-59(106-7)38-30-53)54-31-39-60(107-8)40-32-54)132-97(90(123-24)83(76)116-17)138-75-68(51-105-6)130-95(88(121-22)82(75)115-16)136-73-66(49-103-4)128-93(86(119-20)80(73)113-14)134-71-64(47-101-2)126-91(133-70)84(117-18)78(71)111-12/h26-45,63-97H,46-52H2,1-25H3/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-/m1/s1
InChIKeyQWOPVRLKGVAMOC-NZRCVUHKSA-N
XLogP5.84
TPSA369.20 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds40
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.20
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane with MolForge

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Related Compounds

(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,44S,45S,46S,47S,48S,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,20,25,35,40-hexakis(methoxymethyl)-15,30-bis(trityloxymethyl)-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 135686686
(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)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,15,20,25,35,40-hexakis(methoxymethyl)-10,30-bis(trityloxymethyl)-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 10374393
(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
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
(1R,2R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 22849380
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
(2R,3R)-3-fluoro-2-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolane
CID 68719586
[(1R,3R,5S,6R,8S,10S,11S,13S,15S,16S,18R,20R,21R,23R,25S,26R,28R,30S,31R,33R,35S,36S,37R,38S,39R,40S,41S,42R,43S,44S,45R,46S,47R,48S,49R)-10-(diphenylphosphanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,20,25,30,35-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]nonatetracontan-15-yl]methyl-diphenylphosphane
CID 135682951
CID 89240141
CID 89240141
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
(2R,3aR,4S,6R,6aR)-2-(4-methoxyphenyl)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11478258
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137

Frequently Asked Questions

What is the IUPAC name of (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane?
The IUPAC name of (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane (CID 15975567) is (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane.
What is the SMILES notation for (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane?
The canonical SMILES for (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cccc(C(OC)(c2ccc(OC)cc2)c2ccc(OC)cc2)c1.
What is the InChIKey of (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane?
The InChIKey is QWOPVRLKGVAMOC-NZRCVUHKSA-N. The full InChI is InChI=1S/C99H144O40/c1-100-46-63-70-77(110-11)85(118-19)92(127-63)135-72-65(48-102-3)129-94(87(120-21)79(72)112-13)137-74-67(50-104-5)131-96(89(122-23)81(74)114-15)139-76-69(52-125-99(55-33-41-61(108-9)42-34-55,56-35-43-62(109-10)44-36-56)58-28-26-27-57(45-58)98(124-25,53-29-37-59(106-7)38-30-53)54-31-39-60(107-8)40-32-54)132-97(90(123-24)83(76)116-17)138-75-68(51-105-6)130-95(88(121-22)82(75)115-16)136-73-66(49-103-4)128-93(86(119-20)80(73)113-14)134-71-64(47-101-2)126-91(133-70)84(117-18)78(71)111-12/h26-45,63-97H,46-52H2,1-25H3/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-/m1/s1.
What are the key properties of (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane?
(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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane has a molecular weight of 1974.20 g/mol, XLogP of 5.84, 40 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (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,43S,44S,45S,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10-[[[3-[methoxy-bis(4-methoxyphenyl)methyl]phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5,15,20,25,30,35-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]nonatetracontane is sourced from PubChem (CID 15975567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).