O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate

C44H80NO10PS2 — CID 121265134

IUPACO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
SMILESCCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNCc1ccc(COC(C)(C)CCOC(C)C)cc1)OC(C)(C)CCOC(C)(C)CCC(=S)OCC
InChIInChI=1S/C44H80NO10PS2/c1-15-47-38(57)21-23-40(5,6)50-30-26-43(11,12)54-56(46,55-44(13,14)27-31-51-41(7,8)24-22-39(58)48-16-2)53-32-28-45-33-36-17-19-37(20-18-36)34-52-42(9,10)25-29-49-35(3)4/h17-20,35,45H,15-16,21-34H2,1-14H3
InChIKeySGCOKWKOOICUOK-UHFFFAOYSA-N
MW878.23 g/mol
LogP11.26
Rot. Bonds33

About O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate

O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate (PubChem CID 121265134) has the molecular formula C44H80NO10PS2 and a molecular weight of 878.23 g/mol. Its IUPAC name is O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate.

Molecular Properties

Compound NameO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
PubChem CID121265134
Molecular FormulaC44H80NO10PS2
Molecular Weight878.23 g/mol
Exact Mass877.50
IUPAC NameO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
SMILESCCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNCc1ccc(COC(C)(C)CCOC(C)C)cc1)OC(C)(C)CCOC(C)(C)CCC(=S)OCC
InChIInChI=1S/C44H80NO10PS2/c1-15-47-38(57)21-23-40(5,6)50-30-26-43(11,12)54-56(46,55-44(13,14)27-31-51-41(7,8)24-22-39(58)48-16-2)53-32-28-45-33-36-17-19-37(20-18-36)34-52-42(9,10)25-29-49-35(3)4/h17-20,35,45H,15-16,21-34H2,1-14H3
InChIKeySGCOKWKOOICUOK-UHFFFAOYSA-N
XLogP11.26
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.23
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The IUPAC name of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate (CID 121265134) is O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate.
What is the SMILES notation for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The canonical SMILES for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate is CCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNCc1ccc(COC(C)(C)CCOC(C)C)cc1)OC(C)(C)CCOC(C)(C)CCC(=S)OCC.
What is the InChIKey of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The InChIKey is SGCOKWKOOICUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80NO10PS2/c1-15-47-38(57)21-23-40(5,6)50-30-26-43(11,12)54-56(46,55-44(13,14)27-31-51-41(7,8)24-22-39(58)48-16-2)53-32-28-45-33-36-17-19-37(20-18-36)34-52-42(9,10)25-29-49-35(3)4/h17-20,35,45H,15-16,21-34H2,1-14H3.
What are the key properties of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate has a molecular weight of 878.23 g/mol, XLogP of 11.26, 33 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-[[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]phenyl]methylamino]ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate is sourced from PubChem (CID 121265134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).