[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate

C89H154N2O29S — CID 89337842

IUPAC[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1OC(OC2C(COCCCC)OC(SCc3ccccc3)C(NC(C)=O)C2OCCCC)C(NC(C)=O)C(OCCCC)C1OC(O)C(OC(C)=O)C(OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)C(CCOC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)OC(C)=O
InChIInChI=1S/C89H154N2O29S/c1-17-27-43-99-54-67-73(103-47-31-21-5)80(107-51-35-25-9)83(112-63(15)96)87(115-67)109-53-42-66(110-61(13)94)75(120-88-84(113-64(16)97)81(108-52-36-26-10)74(104-48-32-22-6)68(116-88)55-100-44-28-18-2)82(111-62(14)95)85(98)118-76-69(56-101-45-29-19-3)114-86(71(90-59(11)92)78(76)105-49-33-23-7)119-77-70(57-102-46-30-20-4)117-89(121-58-65-40-38-37-39-41-65)72(91-60(12)93)79(77)106-50-34-24-8/h37-41,66-89,98H,17-36,42-58H2,1-16H3,(H,90,92)(H,91,93)
InChIKeyIXOLWLIRRZLPMH-UHFFFAOYSA-N
MW1748.26 g/mol
LogP11.81
Rot. Bonds66

About [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate

[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate (PubChem CID 89337842) has the molecular formula C89H154N2O29S and a molecular weight of 1748.26 g/mol. Its IUPAC name is [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
PubChem CID89337842
Molecular FormulaC89H154N2O29S
Molecular Weight1748.26 g/mol
Exact Mass1747.04
IUPAC Name[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1OC(OC2C(COCCCC)OC(SCc3ccccc3)C(NC(C)=O)C2OCCCC)C(NC(C)=O)C(OCCCC)C1OC(O)C(OC(C)=O)C(OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)C(CCOC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)OC(C)=O
InChIInChI=1S/C89H154N2O29S/c1-17-27-43-99-54-67-73(103-47-31-21-5)80(107-51-35-25-9)83(112-63(15)96)87(115-67)109-53-42-66(110-61(13)94)75(120-88-84(113-64(16)97)81(108-52-36-26-10)74(104-48-32-22-6)68(116-88)55-100-44-28-18-2)82(111-62(14)95)85(98)118-76-69(56-101-45-29-19-3)114-86(71(90-59(11)92)78(76)105-49-33-23-7)119-77-70(57-102-46-30-20-4)117-89(121-58-65-40-38-37-39-41-65)72(91-60(12)93)79(77)106-50-34-24-8/h37-41,66-89,98H,17-36,42-58H2,1-16H3,(H,90,92)(H,91,93)
InChIKeyIXOLWLIRRZLPMH-UHFFFAOYSA-N
XLogP11.81
TPSA349.77 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds66
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.26
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate (CID 89337842) is [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate is CCCCOCC1OC(OC2C(COCCCC)OC(SCc3ccccc3)C(NC(C)=O)C2OCCCC)C(NC(C)=O)C(OCCCC)C1OC(O)C(OC(C)=O)C(OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)C(CCOC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(C)=O)OC(C)=O.
What is the InChIKey of [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The InChIKey is IXOLWLIRRZLPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H154N2O29S/c1-17-27-43-99-54-67-73(103-47-31-21-5)80(107-51-35-25-9)83(112-63(15)96)87(115-67)109-53-42-66(110-61(13)94)75(120-88-84(113-64(16)97)81(108-52-36-26-10)74(104-48-32-22-6)68(116-88)55-100-44-28-18-2)82(111-62(14)95)85(98)118-76-69(56-101-45-29-19-3)114-86(71(90-59(11)92)78(76)105-49-33-23-7)119-77-70(57-102-46-30-20-4)117-89(121-58-65-40-38-37-39-41-65)72(91-60(12)93)79(77)106-50-34-24-8/h37-41,66-89,98H,17-36,42-58H2,1-16H3,(H,90,92)(H,91,93).
What are the key properties of [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
[2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate has a molecular weight of 1748.26 g/mol, XLogP of 11.81, 66 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[5-acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 89337842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).