Cardiovite
Basic information
- CAS
466-06-8- Standard SMILES
CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O- InChIKey
MYEJFUXQJGHEQK-OWBILYANSA-N- Molecular formula
- C30H42O8
- Average molar mass
- 530.6 g/mol
- Monoisotopic mass
- 530.28796829
Overview
See also: Proscillaridin (annotation moved to); Caradrin (annotation moved to).
Names & identifiers
- Preferred name
- Cardiovite
- IUPAC
- 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
- English name
- PROSCILLARIDIN A
- Molecular formula
- C30H42O8
- Molecular weight
- 530.66
Names & synonyms
Proscillaridin-ACaradrineNSC7521CardioviteProscillanProslladinSandoscillScillacristCardionCarmazonCoratolProcardin
Show more names
PROSCILLARIDINherzosimeona-32686talusinpsc-801
ProcilanProstosinProszinProtasinSolestrilStellaridUrgilanWirnesin
Database identifiers
- CAS
466-06-8- PubChem CID
- 222154
- ChEMBL
CHEMBL1977418
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Melting point
- 233 °C · 233°C
- alpha
- 20 · D20 -91.5° (CH3OH)
- Boiling point
- 530.03 °C · 530.03°C (rough estimate)
- Density
- 1.33 · 1.33±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 100 mg/mL · DMSO: 100 mg/mL (188.45 mM)
- pka
- 13.01 · 13.01±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- InChIKey
- MYEJFUXQJGHEQK-RLQJMXQZSA-N
- SMILES
- C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4CC[C@@]3([H])[C@@]1(O)CC[C@@H]2C6=COC(C=C6)=O
- LogP
- 2.48 · 2.480
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 BL281EN · KC6BL281EN
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
- 3
- rtecs
- UK6650000
- ridadr
- UN 2811 6.1/PG 3
- Toxicity
- LD50 in male, female rats (mg/kg): 56, 76 orally (Goldenthal)
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 28-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310+P330
Chemistry & industry
Applications
Usescardiotonic
Usesantipsychotic
Additional notes
DefinitionChEBI: Proscillaridin is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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