Basic information
- CAS
18296-45-2- Standard SMILES
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2- InChIKey
PHHROXLDZHUIGO-PNBTUHDLSA-N- Molecular formula
- C22H32O8
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.20971797
Overview
Didrovaltratum is an iridoid monoterpenoid.
Names & identifiers
- Preferred name
- Didrovaltrate
- IUPAC
- [(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
- English name
- didrovaltrate
- Molecular formula
- C22H32O8
- Molecular weight
- 424.48
Names & synonyms
DidrovaltrateDidrovaltratum18296-45-2DidrovaltratoDihydrovaltrateNSC-335756KEN63D125F[(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-methylbutanoateDTXSID80171363((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-methylbutanoateRefChem:34920DTXCID9093854
Show more names
C09776(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]methyl3-methylbutanoate(1S,7R)-4-[(3-Methylbutyryloxy)methyl]-4aα,5,6,7aα-tetrahydrospiro[cyclopenta[c]pyran-7(1H),2'-oxirane]-1α,6α-diol 1-(3-methylbutanoate)6-acetate3-Methylbutanoic acid (1S,7R)-6α-acetyloxy-4aα,5,6,7aα-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1α-yl esterButanoic acid, 3-methyl-, (1S,2'R,4aS,6S,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
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 712
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Physicochemical properties
- Melting point
- 63 · 63-64℃
- Boiling point
- 507.5 · 507.5±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- FDA UNII
- 63 D125F · KEN63D125F
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H360-H371-H290
- Precautionary statements
- 501 · P501-P260-P270-P202-P234-P201-P264-P280-P390-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Toxicity
- 50 · mouse,LD50,intraperitoneal,123mg/kg (123mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY),Planta Medica. Vol. 52, Pg. 179, 1986.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LD50,intraperitoneal,123mg/kg (123mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY),Planta Medica. Vol. 52, Pg. 179, 1986.
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- Hazard statements
- H302-H314-H360-H371-H290
- Precautionary statements
- P501-P260-P270-P202-P234-P201-P264-P280-P390-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Applications
UsesDidrovaltrate (Didrovaltratum) can be isolated from the roots of Valeriana wallichii D.C. Didrovaltrate is an antitumor agent with cytotoxicity[1].
Suppliers23 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
ALB Technology Limited702-983-3769 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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