[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate

C34H53N3O18 — CID 58472348

IUPAC[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate
SMILESCCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCNCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CC)OC(C)=O
InChIInChI=1S/C34H53N3O18/c1-11-25(48-17(3)38)27(50-19(5)40)29(52-21(7)42)31(54-23(9)44)33(46)36-15-13-35-14-16-37-34(47)32(55-24(10)45)30(53-22(8)43)28(51-20(6)41)26(12-2)49-18(4)39/h25-32,35H,11-16H2,1-10H3,(H,36,46)(H,37,47)
InChIKeyOXWOFJMFJNZISG-UHFFFAOYSA-N
MW791.80 g/mol
LogP-0.92
Rot. Bonds24

About [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate

[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate (PubChem CID 58472348) has the molecular formula C34H53N3O18 and a molecular weight of 791.80 g/mol. Its IUPAC name is [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate.

Molecular Properties

Compound Name[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate
PubChem CID58472348
Molecular FormulaC34H53N3O18
Molecular Weight791.80 g/mol
Exact Mass791.33
IUPAC Name[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate
SMILESCCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCNCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CC)OC(C)=O
InChIInChI=1S/C34H53N3O18/c1-11-25(48-17(3)38)27(50-19(5)40)29(52-21(7)42)31(54-23(9)44)33(46)36-15-13-35-14-16-37-34(47)32(55-24(10)45)30(53-22(8)43)28(51-20(6)41)26(12-2)49-18(4)39/h25-32,35H,11-16H2,1-10H3,(H,36,46)(H,37,47)
InChIKeyOXWOFJMFJNZISG-UHFFFAOYSA-N
XLogP-0.92
TPSA280.63 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.80
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate?
The IUPAC name of [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate (CID 58472348) is [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate.
What is the SMILES notation for [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate?
The canonical SMILES for [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate is CCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCNCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CC)OC(C)=O.
What is the InChIKey of [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate?
The InChIKey is OXWOFJMFJNZISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O18/c1-11-25(48-17(3)38)27(50-19(5)40)29(52-21(7)42)31(54-23(9)44)33(46)36-15-13-35-14-16-37-34(47)32(55-24(10)45)30(53-22(8)43)28(51-20(6)41)26(12-2)49-18(4)39/h25-32,35H,11-16H2,1-10H3,(H,36,46)(H,37,47).
What are the key properties of [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate?
[4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate has a molecular weight of 791.80 g/mol, XLogP of -0.92, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-triacetyloxy-7-oxo-7-[2-[2-(2,3,4,5-tetraacetyloxyheptanoylamino)ethylamino]ethylamino]heptan-3-yl] acetate is sourced from PubChem (CID 58472348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).