[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate

C17H25NO10 — CID 87829394

IUPAC[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate
SMILESCCC(=O)N[C@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)COC(C)=O
InChIInChI=1S/C17H25NO10/c1-6-13(24)18-15(14(25)8(2)19)17(27,10(4)21)16(26,9(3)20)12(23)7-28-11(5)22/h12,15,23,26-27H,6-7H2,1-5H3,(H,18,24)/t12-,15-,16-,17-/m1/s1
InChIKeyPGMARESZYDGDHN-BASLNEPJSA-N
MW403.38 g/mol
LogP-2.40
Rot. Bonds11

About [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate

[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate (PubChem CID 87829394) has the molecular formula C17H25NO10 and a molecular weight of 403.38 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate
PubChem CID87829394
Molecular FormulaC17H25NO10
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate
SMILESCCC(=O)N[C@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)COC(C)=O
InChIInChI=1S/C17H25NO10/c1-6-13(24)18-15(14(25)8(2)19)17(27,10(4)21)16(26,9(3)20)12(23)7-28-11(5)22/h12,15,23,26-27H,6-7H2,1-5H3,(H,18,24)/t12-,15-,16-,17-/m1/s1
InChIKeyPGMARESZYDGDHN-BASLNEPJSA-N
XLogP-2.40
TPSA184.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate (CID 87829394) is [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate is CCC(=O)N[C@H](C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)COC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate?
The InChIKey is PGMARESZYDGDHN-BASLNEPJSA-N. The full InChI is InChI=1S/C17H25NO10/c1-6-13(24)18-15(14(25)8(2)19)17(27,10(4)21)16(26,9(3)20)12(23)7-28-11(5)22/h12,15,23,26-27H,6-7H2,1-5H3,(H,18,24)/t12-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate?
[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate has a molecular weight of 403.38 g/mol, XLogP of -2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate is sourced from PubChem (CID 87829394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).