sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate

C52H49NaO23S — CID 71734497

IUPACsodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
SMILESCCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OCc7oc8cc(OC)c(OS(=O)(=O)[O-])cc8c7C(=O)OCC)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIInChI=1S/C52H50O23S.Na/c1-10-64-49(53)45-25(5)71-30-18-34(60-6)38(14-26(30)45)68-22-42-46(50(54)65-11-2)27-15-39(35(61-7)19-31(27)72-42)69-23-43-47(51(55)66-12-3)28-16-40(36(62-8)20-32(28)73-43)70-24-44-48(52(56)67-13-4)29-17-41(75-76(57,58)59)37(63-9)21-33(29)74-44;/h14-21H,10-13,22-24H2,1-9H3,(H,57,58,59);/q;+1/p-1
InChIKeyXKLQGZXYDYVQSK-UHFFFAOYSA-M
MW1097.00 g/mol
LogP6.30
Rot. Bonds23

About sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate

sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate (PubChem CID 71734497) has the molecular formula C52H49NaO23S and a molecular weight of 1097.00 g/mol. Its IUPAC name is sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate.

Molecular Properties

Compound Namesodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
PubChem CID71734497
Molecular FormulaC52H49NaO23S
Molecular Weight1097.00 g/mol
Exact Mass1096.23
IUPAC Namesodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
SMILESCCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OCc7oc8cc(OC)c(OS(=O)(=O)[O-])cc8c7C(=O)OCC)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIInChI=1S/C52H50O23S.Na/c1-10-64-49(53)45-25(5)71-30-18-34(60-6)38(14-26(30)45)68-22-42-46(50(54)65-11-2)27-15-39(35(61-7)19-31(27)72-42)69-23-43-47(51(55)66-12-3)28-16-40(36(62-8)20-32(28)73-43)70-24-44-48(52(56)67-13-4)29-17-41(75-76(57,58)59)37(63-9)21-33(29)74-44;/h14-21H,10-13,22-24H2,1-9H3,(H,57,58,59);/q;+1/p-1
InChIKeyXKLQGZXYDYVQSK-UHFFFAOYSA-M
XLogP6.30
TPSA288.80 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.00
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The IUPAC name of sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate (CID 71734497) is sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate.
What is the SMILES notation for sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The canonical SMILES for sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate is CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OCc7oc8cc(OC)c(OS(=O)(=O)[O-])cc8c7C(=O)OCC)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+].
What is the InChIKey of sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
The InChIKey is XKLQGZXYDYVQSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H50O23S.Na/c1-10-64-49(53)45-25(5)71-30-18-34(60-6)38(14-26(30)45)68-22-42-46(50(54)65-11-2)27-15-39(35(61-7)19-31(27)72-42)69-23-43-47(51(55)66-12-3)28-16-40(36(62-8)20-32(28)73-43)70-24-44-48(52(56)67-13-4)29-17-41(75-76(57,58)59)37(63-9)21-33(29)74-44;/h14-21H,10-13,22-24H2,1-9H3,(H,57,58,59);/q;+1/p-1.
What are the key properties of sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate?
sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate has a molecular weight of 1097.00 g/mol, XLogP of 6.30, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate is sourced from PubChem (CID 71734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).