[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate

C109H112O20P4S4 — CID 118545406

IUPAC[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(OCCCSCC(=O)OCC(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C109H112O20P4S4/c1-77-61-81(5)101(105(114)130(118,85-37-17-9-18-38-85)86-39-19-10-20-40-86)93(65-77)122-53-33-57-134-69-97(110)126-73-109(74-127-98(111)70-135-58-34-54-123-94-66-78(2)62-82(6)102(94)106(115)131(119,87-41-21-11-22-42-87)88-43-23-12-24-44-88,75-128-99(112)71-136-59-35-55-124-95-67-79(3)63-83(7)103(95)107(116)132(120,89-45-25-13-26-46-89)90-47-27-14-28-48-90)76-129-100(113)72-137-60-36-56-125-96-68-80(4)64-84(8)104(96)108(117)133(121,91-49-29-15-30-50-91)92-51-31-16-32-52-92/h9-32,37-52,61-68H,33-36,53-60,69-76H2,1-8H3
InChIKeyGAMZIFTYTCAXNB-UHFFFAOYSA-N
MW1994.24 g/mol
LogP20.04
Rot. Bonds52

About [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate

[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate (PubChem CID 118545406) has the molecular formula C109H112O20P4S4 and a molecular weight of 1994.24 g/mol. Its IUPAC name is [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate.

Molecular Properties

Compound Name[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate
PubChem CID118545406
Molecular FormulaC109H112O20P4S4
Molecular Weight1994.24 g/mol
Exact Mass1992.56
IUPAC Name[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(OCCCSCC(=O)OCC(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C109H112O20P4S4/c1-77-61-81(5)101(105(114)130(118,85-37-17-9-18-38-85)86-39-19-10-20-40-86)93(65-77)122-53-33-57-134-69-97(110)126-73-109(74-127-98(111)70-135-58-34-54-123-94-66-78(2)62-82(6)102(94)106(115)131(119,87-41-21-11-22-42-87)88-43-23-12-24-44-88,75-128-99(112)71-136-59-35-55-124-95-67-79(3)63-83(7)103(95)107(116)132(120,89-45-25-13-26-46-89)90-47-27-14-28-48-90)76-129-100(113)72-137-60-36-56-125-96-68-80(4)64-84(8)104(96)108(117)133(121,91-49-29-15-30-50-91)92-51-31-16-32-52-92/h9-32,37-52,61-68H,33-36,53-60,69-76H2,1-8H3
InChIKeyGAMZIFTYTCAXNB-UHFFFAOYSA-N
XLogP20.04
TPSA278.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.24
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate?
The IUPAC name of [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate (CID 118545406) is [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate.
What is the SMILES notation for [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate?
The canonical SMILES for [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(OCCCSCC(=O)OCC(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)(COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)COC(=O)CSCCCOc2cc(C)cc(C)c2C(=O)P(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate?
The InChIKey is GAMZIFTYTCAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H112O20P4S4/c1-77-61-81(5)101(105(114)130(118,85-37-17-9-18-38-85)86-39-19-10-20-40-86)93(65-77)122-53-33-57-134-69-97(110)126-73-109(74-127-98(111)70-135-58-34-54-123-94-66-78(2)62-82(6)102(94)106(115)131(119,87-41-21-11-22-42-87)88-43-23-12-24-44-88,75-128-99(112)71-136-59-35-55-124-95-67-79(3)63-83(7)103(95)107(116)132(120,89-45-25-13-26-46-89)90-47-27-14-28-48-90)76-129-100(113)72-137-60-36-56-125-96-68-80(4)64-84(8)104(96)108(117)133(121,91-49-29-15-30-50-91)92-51-31-16-32-52-92/h9-32,37-52,61-68H,33-36,53-60,69-76H2,1-8H3.
What are the key properties of [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate?
[3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate has a molecular weight of 1994.24 g/mol, XLogP of 20.04, 52 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate is sourced from PubChem (CID 118545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).