methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate

C71H78N6O13S4 — CID 139203712

About methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate

methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate (PubChem CID 139203712) has the molecular formula C71H78N6O13S4 and a molecular weight of 1351.70 g/mol. Its IUPAC name is methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate.

Molecular Properties

• Compound Name: methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate
• PubChem CID: 139203712
• Molecular Formula: C71H78N6O13S4
• Molecular Weight: 1351.70 g/mol
• Exact Mass: 1350.45
• IUPAC Name: methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate
• SMILES: CO.COC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCn1cc(nn1)COc1cccc4c1C(=O)c1c(cccc1C4=O)OCc1cn(nn1)CCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OC)S3)S2
• InChI: InChI=1S/C70H74N6O12S4.CH4O/c1-67(2,3)39-25-49-63-50(26-39)90-54-30-42(70(10,11)12)32-56(66(54)88-38-58(78)82-14)92-52-28-40(68(4,5)6)27-51(91-55-31-41(69(7,8)9)29-53(89-49)65(55)87-37-57(77)81-13)64(52)84-24-22-76-34-44(72-74-76)36-86-48-20-16-18-46-60(48)62(80)59-45(61(46)79)17-15-19-47(59)85-35-43-33-75(73-71-43)21-23-83-63;1-2/h15-20,25-34H,21-24,35-38H2,1-14H3;2H,1H3
• InChIKey: OCPUHALQIFLYBG-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 223.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.70
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate?

The IUPAC name of methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate (CID 139203712) is methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate.

What is the SMILES notation for methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate?

The canonical SMILES for methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate is CO.COC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCn1cc(nn1)COc1cccc4c1C(=O)c1c(cccc1C4=O)OCc1cn(nn1)CCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OC)S3)S2.

What is the InChIKey of methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate?

The InChIKey is OCPUHALQIFLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74N6O12S4.CH4O/c1-67(2,3)39-25-49-63-50(26-39)90-54-30-42(70(10,11)12)32-56(66(54)88-38-58(78)82-14)92-52-28-40(68(4,5)6)27-51(91-55-31-41(69(7,8)9)29-53(89-49)65(55)87-37-57(77)81-13)64(52)84-24-22-76-34-44(72-74-76)36-86-48-20-16-18-46-60(48)62(80)59-45(61(46)79)17-15-19-47(59)85-35-43-33-75(73-71-43)21-23-83-63;1-2/h15-20,25-34H,21-24,35-38H2,1-14H3;2H,1H3.

What are the key properties of methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate?

methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate has a molecular weight of 1351.70 g/mol, XLogP of 14.09, 6 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl 2-[[37,43,49,54-tetratert-butyl-59-(2-methoxy-2-oxoethoxy)-18,61-dioxo-3,11,25,33-tetraoxa-40,46,51,57-tetrathia-6,7,8,28,29,30-hexazaundecacyclo[33.15.7.16,9.116,20.127,30.141,45.152,56.02,47.012,17.019,24.034,39]dohexaconta-1(50),2(47),7,9(62),12,14,16,19,21,23,27(60),28,34(39),35,37,41(59),42,44,48,52,54,56(58)-docosaen-58-yl]oxy]acetate is sourced from PubChem (CID 139203712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).