Basic information
- CAS
508-75-8- Standard SMILES
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O- InChIKey
HULMNSIAKWANQO-UHFFFAOYSA-N- Molecular formula
- C29H42O10
- Average molar mass
- 550.6 g/mol
- Monoisotopic mass
- 550.27779753
Overview
Desglucocheirotoxin is a cardenolide glycoside.
Names & identifiers
- Preferred name
- Deglucocheirotoxin
- IUPAC
- 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
- English name
- CONVALLATOXIN
- Molecular formula
- C29H42O10
- Molecular weight
- 550.64
Names & synonyms
DeglucocheirotoxinNSC407808Degluco-Cheirotoxinconvallatoxin [M+H]+Rhamnoside, .alpha.-L-3-[(6-deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolideCheirotoxin, degluco- (7CI)CHEBI:169635NCI60_003894DB-051854Strophanthidin, 3-(6-deoxy-.alpha.-L-mannopyranoside)Card-20(22)-enolide,3-[(6-deoxy-b-D-gulopyranosyl)oxy]-5,14-dihydroxy-19-oxo-,(3b,5b)-
Show more names
ConvallatoxineConvapurorglyconCORGLYKONConvalpurcorglyconkorglykonNSC 407808corglyconeConvallopan
WLN: L E5 B666TJ AVH E1 IQ MQ F- DT5OV EHJ& OO- BT6OTJ CQ DQ EQ F1(3S,5S,10S,13R,14S,17S)-5,14-DIHYDROXY-13-METHYL-17-(5-OXO-2H-FURAN-3-YL)-3-[(2S,5R)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]OXY-2,3,4,6,7,8,9,11,12,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-10-CARBALDEHYDE5,14-dihydroxy-13-methyl-17-(5-oxo-2H-uran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,050
Experimental & physicochemical properties
Melting Point188 - 189 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 238 · 238-239℃ (water )
- alpha
- 22 · D22 -1.7 ± 3° (c = 0.65 in methanol); D25 -9.4 ± 3° (c = 0.72 in dioxane)
- Boiling point
- 542 °C · 542°C (rough estimate)
- Density
- 1.41 · 1.41±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.5376 · 1.5376 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 13.04 · 13.04±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Merck
- 13 · 13,2538
- Stability
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
- wgk
- 2
- rtecs
- GL4025000
- ridadr
- 3249
- Toxicity
- LD50 in mice, rats (mg/kg): 10.0 i.p., 16.0 i.v. (Frster)
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311+H331
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Precautionary statements
- P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
- Hazardous Substances Data
- 508-75-8(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesConvallatoxin is a cardenolide that is used in the treatment of congestive heart failure. It may also be used in the treatment of tumor cells at nanomolar concentrations due to its anti-proliferative effects
Upstream & downstream products
Upstream raw materials
Suppliers55 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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