Metabolite Furano Acetate of Dihydroartemisinin Glucuronide

Name

Furano Acetate of Dihydroartemisinin Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 460.476
Monoisotopic: 460.19446185

Chemical Formula

C₂₁H₃₂O₁₁

InChI Key

LTDIAIKZPVCAMR-PDZMIVMESA-N

InChI

InChI=1S/C21H32O11/c1-8-4-5-12-9(2)18(31-19-15(25)13(23)14(24)16(30-19)17(26)27)32-20(29-10(3)22)21(12)11(8)6-7-28-21/h8-9,11-16,18-20,23-25H,4-7H2,1-3H3,(H,26,27)/t8-,9-,11?,12?,13-,14-,15+,16-,18?,19?,20?,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(6S,10S)-13-(acetyloxy)-6,10-dimethyl-2,12-dioxatricyclo[7.4.0.0^{1,5}]tridecan-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

C[C@H]1CCC2[C@H](C)C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)OC(OC(C)=O)C22OCCC12

Reactions

Artesunate

Dihydroartemisinin (DHA)
- Dihydroartemisinin (DHA)
  
  Dihydroartemisinin Glucuronide
  - Dihydroartemisinin Glucuronide
    
    Furano Acetate of Dihydroartemisinin Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03y0-0090500000-3bf6edcc2342674c9a73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9218600000-3f4dded15b5ce96b3f29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02bu-0090300000-03d11920fa3f5aa75c87
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9005200000-ab5f34a95a1c9d9f30c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0349300000-6dfee98818f45f6097ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-8369100000-ec64498bfac77adda71a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.7346	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.62999	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.51254	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.56 mg/mL	ALOGPS
logP	0.47	ALOGPS
logP	0.38	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.24	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	161.21 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	103.01 m³·mol^-1	Chemaxon
Polarizability	44.73 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Furano Acetate of Dihydroartemisinin Glucuronide

Structure for Furano Acetate of Dihydroartemisinin Glucuronide

Collision Cross Sections (CCS)