[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C73H123N3O26 — CID 158697666

IUPAC[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1OC(OCCOCCOCCCC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)NC(=O)OCc2ccccc2)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C73H123N3O26/c1-13-61-50(4)53(7)66(97-56(10)77)69(100-61)93-43-40-87-37-34-84-28-19-22-60(80)23-29-90-47-73(76-72(83)96-46-59-20-17-16-18-21-59,48-91-30-24-64(81)74-26-32-85-35-38-88-41-44-94-70-67(98-57(11)78)54(8)51(5)62(14-2)101-70)49-92-31-25-65(82)75-27-33-86-36-39-89-42-45-95-71-68(99-58(12)79)55(9)52(6)63(15-3)102-71/h16-18,20-21,50-55,61-63,66-71H,13-15,19,22-49H2,1-12H3,(H,74,81)(H,75,82)(H,76,83)
InChIKeyUJNZQCIWNYZHOI-UHFFFAOYSA-N
MW1458.78 g/mol
LogP6.62
Rot. Bonds55

About [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 158697666) has the molecular formula C73H123N3O26 and a molecular weight of 1458.78 g/mol. Its IUPAC name is [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID158697666
Molecular FormulaC73H123N3O26
Molecular Weight1458.78 g/mol
Exact Mass1457.84
IUPAC Name[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1OC(OCCOCCOCCCC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)NC(=O)OCc2ccccc2)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C73H123N3O26/c1-13-61-50(4)53(7)66(97-56(10)77)69(100-61)93-43-40-87-37-34-84-28-19-22-60(80)23-29-90-47-73(76-72(83)96-46-59-20-17-16-18-21-59,48-91-30-24-64(81)74-26-32-85-35-38-88-41-44-94-70-67(98-57(11)78)54(8)51(5)62(14-2)101-70)49-92-31-25-65(82)75-27-33-86-36-39-89-42-45-95-71-68(99-58(12)79)55(9)52(6)63(15-3)102-71/h16-18,20-21,50-55,61-63,66-71H,13-15,19,22-49H2,1-12H3,(H,74,81)(H,75,82)(H,76,83)
InChIKeyUJNZQCIWNYZHOI-UHFFFAOYSA-N
XLogP6.62
TPSA330.95 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds55
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.78
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 158697666) is [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1OC(OCCOCCOCCCC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CC)C(C)C(C)C2OC(C)=O)NC(=O)OCc2ccccc2)C(OC(C)=O)C(C)C1C.
What is the InChIKey of [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is UJNZQCIWNYZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H123N3O26/c1-13-61-50(4)53(7)66(97-56(10)77)69(100-61)93-43-40-87-37-34-84-28-19-22-60(80)23-29-90-47-73(76-72(83)96-46-59-20-17-16-18-21-59,48-91-30-24-64(81)74-26-32-85-35-38-88-41-44-94-70-67(98-57(11)78)54(8)51(5)62(14-2)101-70)49-92-31-25-65(82)75-27-33-86-36-39-89-42-45-95-71-68(99-58(12)79)55(9)52(6)63(15-3)102-71/h16-18,20-21,50-55,61-63,66-71H,13-15,19,22-49H2,1-12H3,(H,74,81)(H,75,82)(H,76,83).
What are the key properties of [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1458.78 g/mol, XLogP of 6.62, 55 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 158697666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).