methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate

C91H140O63 — CID 15973480

IUPACmethyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate
SMILESCOC(=O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]4[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]5[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]6[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OCC(=O)OC)O[C@@H]8COCC(=O)OC)O[C@@H]7COCC(=O)OC)O[C@@H]6COCC(=O)OC)O[C@@H]5COCC(=O)OC)O[C@@H]4COCC(=O)OC)O[C@@H]3COCC(=O)OC
InChIInChI=1S/C91H140O63/c1-106-50(92)29-127-22-43-64-71(120-15)78(134-36-57(99)113-8)85(141-43)149-65-44(23-128-30-51(93)107-2)143-87(80(72(65)121-16)136-38-59(101)115-10)151-67-46(25-130-32-53(95)109-4)145-89(82(74(67)123-18)138-40-61(103)117-12)153-69-48(27-132-34-55(97)111-6)147-91(84(76(69)125-20)140-42-63(105)119-14)154-70-49(28-133-35-56(98)112-7)146-90(83(77(70)126-21)139-41-62(104)118-13)152-68-47(26-131-33-54(96)110-5)144-88(81(75(68)124-19)137-39-60(102)116-11)150-66-45(24-129-31-52(94)108-3)142-86(148-64)79(73(66)122-17)135-37-58(100)114-9/h43-49,64-91H,22-42H2,1-21H3/t43-,44-,45-,46-,47-,48-,49-,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-/m1/s1
InChIKeyTWRUWZKKPIQBOW-MHGVIZHASA-N
MW2242.06 g/mol
LogP-7.89
Rot. Bonds56

About methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate

methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate (PubChem CID 15973480) has the molecular formula C91H140O63 and a molecular weight of 2242.06 g/mol. Its IUPAC name is methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate.

Molecular Properties

Compound Namemethyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate
PubChem CID15973480
Molecular FormulaC91H140O63
Molecular Weight2242.06 g/mol
Exact Mass2240.78
IUPAC Namemethyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate
SMILESCOC(=O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]4[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]5[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]6[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OCC(=O)OC)O[C@@H]8COCC(=O)OC)O[C@@H]7COCC(=O)OC)O[C@@H]6COCC(=O)OC)O[C@@H]5COCC(=O)OC)O[C@@H]4COCC(=O)OC)O[C@@H]3COCC(=O)OC
InChIInChI=1S/C91H140O63/c1-106-50(92)29-127-22-43-64-71(120-15)78(134-36-57(99)113-8)85(141-43)149-65-44(23-128-30-51(93)107-2)143-87(80(72(65)121-16)136-38-59(101)115-10)151-67-46(25-130-32-53(95)109-4)145-89(82(74(67)123-18)138-40-61(103)117-12)153-69-48(27-132-34-55(97)111-6)147-91(84(76(69)125-20)140-42-63(105)119-14)154-70-49(28-133-35-56(98)112-7)146-90(83(77(70)126-21)139-41-62(104)118-13)152-68-47(26-131-33-54(96)110-5)144-88(81(75(68)124-19)137-39-60(102)116-11)150-66-45(24-129-31-52(94)108-3)142-86(148-64)79(73(66)122-17)135-37-58(100)114-9/h43-49,64-91H,22-42H2,1-21H3/t43-,44-,45-,46-,47-,48-,49-,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-/m1/s1
InChIKeyTWRUWZKKPIQBOW-MHGVIZHASA-N
XLogP-7.89
TPSA691.25 Ų
H-Bond Donors
H-Bond Acceptors63
Rotatable Bonds56
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002242.06
LogP ≤ 5-7.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate?
The IUPAC name of methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate (CID 15973480) is methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate.
What is the SMILES notation for methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate?
The canonical SMILES for methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate is COC(=O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]4[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]5[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]6[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OCC(=O)OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OCC(=O)OC)O[C@@H]8COCC(=O)OC)O[C@@H]7COCC(=O)OC)O[C@@H]6COCC(=O)OC)O[C@@H]5COCC(=O)OC)O[C@@H]4COCC(=O)OC)O[C@@H]3COCC(=O)OC.
What is the InChIKey of methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate?
The InChIKey is TWRUWZKKPIQBOW-MHGVIZHASA-N. The full InChI is InChI=1S/C91H140O63/c1-106-50(92)29-127-22-43-64-71(120-15)78(134-36-57(99)113-8)85(141-43)149-65-44(23-128-30-51(93)107-2)143-87(80(72(65)121-16)136-38-59(101)115-10)151-67-46(25-130-32-53(95)109-4)145-89(82(74(67)123-18)138-40-61(103)117-12)153-69-48(27-132-34-55(97)111-6)147-91(84(76(69)125-20)140-42-63(105)119-14)154-70-49(28-133-35-56(98)112-7)146-90(83(77(70)126-21)139-41-62(104)118-13)152-68-47(26-131-33-54(96)110-5)144-88(81(75(68)124-19)137-39-60(102)116-11)150-66-45(24-129-31-52(94)108-3)142-86(148-64)79(73(66)122-17)135-37-58(100)114-9/h43-49,64-91H,22-42H2,1-21H3/t43-,44-,45-,46-,47-,48-,49-,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-/m1/s1.
What are the key properties of methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate?
methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate has a molecular weight of 2242.06 g/mol, XLogP of -7.89, 56 rotatable bonds, 0 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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,44R,45R,46R,47R,48R,49R)-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(2-methoxy-2-oxoethoxy)-10,15,20,25,30,35-hexakis[(2-methoxy-2-oxoethoxy)methyl]-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]acetate is sourced from PubChem (CID 15973480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).