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71939-50-9 molecular structure
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(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

ChemBase ID: 167513
Molecular Formular: C15H24O5
Molecular Mass: 284.34806
Monoisotopic Mass: 284.16237387
SMILES and InChIs

SMILES:
[C@@H]1([C@H]2[C@@]34[C@@H](CC1)[C@H](C(O[C@@H]3O[C@@](CC2)(C)OO4)O)C)C
Canonical SMILES:
OC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI:
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14+,15-/m1/s1
InChIKey:
BJDCWCLMFKKGEE-SUZORCHOSA-N

Cite this record

CBID:167513 http://www.chembase.cn/molecule-167513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
IUPAC Traditional name
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
Synonyms
(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl- 3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol
β-Dihydroartemisinin
Alaxin
Cotecxin
Cotexin
DHQHS 2
Dihydroartemisinine
Dihydroqinghaosu
Dihydro Artemisinin
CAS Number
71939-50-9
PubChem SID
162261646
PubChem CID
11832956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448360 external link Add to cart
PubChem 11832956 external link
Data Source Data ID Price
TRC
D448360 external link Add to cart Please log in.
Data Source Data ID
PubChem 11832956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.114969  H Acceptors
H Donor LogD (pH = 5.5) 2.8382654 
LogD (pH = 7.4) 2.838257  Log P 2.8382654 
Molar Refractivity 69.9093 cm3 Polarizability 28.899292 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
144-149°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448360 external link
The main metabolite of Artemisinin, Arteether, Artemether, Artesunate. An active antimalarial metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • de Vries, P., et al.: Drugs, 52, 818 (1996)
  • • Kamolrat, S., et al.: Antimicrob. Agents Chemother., 47, 3795 (1996)
  • • Mithwani, S., et al.: Br. J. Clin. Pharmacol., 57, 146 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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