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18296-45-2

18296-45-2 structure
18296-45-2 structure
  • Name: Didrovaltrate
  • Chemical Name: [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
  • CAS Number: 18296-45-2
  • Molecular Formula: C22H32O8
  • Molecular Weight: 424.485
  • Catalog: Natural product Iridoid derivative
  • Create Date: 2018-04-06 08:00:00
  • Modify Date: 2024-01-02 12:00:51
  • Didrovaltrate (Didrovaltratum), isolated from the roots of Valeriana wallichii D.C, is a cytotoxic and antitumor agent[1].

Name [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Synonyms Didrovaltrate
Dihydroisovalepotriate
Isovalepotriate,dihydro
Isovaltrate,dihydro
Butanoic acid, 3-methyl-, (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl ester
Dihydroisovaltratum
Dihydroisovaltrate
Dihydrovaltrate
(1S,4aS,6S,7R,7aS)-6-Acetoxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate
(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate
Didrovaltratum
Description Didrovaltrate (Didrovaltratum), isolated from the roots of Valeriana wallichii D.C, is a cytotoxic and antitumor agent[1].
Related Catalog
References

[1]. Bounthanh C, et al. Valepotriates, a new class of cytotoxic and antitumor agents. Planta Med. 1981;41(1):21-28.

Density 1.2±0.1 g/cm3
Boiling Point 507.5±50.0 °C at 760 mmHg
Melting Point 63-64℃
Molecular Formula C22H32O8
Molecular Weight 424.485
Flash Point 217.7±30.2 °C
Exact Mass 424.209717
PSA 100.66000
LogP 2.07
Vapour Pressure 0.0±1.3 mmHg at 25°C
Index of Refraction 1.517

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EK7902800
CHEMICAL NAME :
Butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxo butoxy) methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, (1S-(1-alpha,4a-alpha,6-alpha, 7-beta,7a-alpha))-
CAS REGISTRY NUMBER :
18296-45-2
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C22-H32-O8
MOLECULAR WEIGHT :
424.54

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
123 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay)

MUTATION DATA

TYPE OF TEST :
Mutation test systems - not otherwise specified
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
100 nmol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 203,81,1988
Hazard Codes Xi