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Name |
Harringtonin |
EINECS | N/A |
CAS No. | 26833-85-2 | Density | 1.35 g/cm3 |
PSA | 123.99000 | LogP | 2.12850 |
Solubility | N/A | Melting Point |
73-75 °C |
Formula | C28H37NO9 | Boiling Point | 679.419 °C at 760 mmHg |
Molecular Weight | 531.603 | Flash Point | 364.7 °C |
Transport Information | N/A | Appearance | white solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Cephalotaxine,4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester) (9CI);Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate(ester), [3(R)]-;2'R-Harringtonine;Harringtonine (8CI);NSC 124147;Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate]; |
Article Data | 3 |
The Harringtonine (8CI), with the CAS registry number 26833-85-2, is also known as Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate]. It belongs to the product category of Alkaloids. This chemical's molecular formula is C28H37NO9 and molecular weight is 531.595. What's more, its systematic name is O~3~-[(2R)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoylcephalotaxine. Its classification codes are: (1)Drug/Therapeutic Agent; (2)Mutation data; (3)Natural Product.
Physical properties of Harringtonine (8CI) are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 101.99 Å2; (7)Index of Refraction: 1.609; (8)Molar Refractivity: 135.99 cm3; (9)Molar Volume: 392.3 cm3; (10)Surface Tension: 62.4 dyne/cm; (11)Density: 1.35 g/cm3; (12)Flash Point: 364.7 °C; (13)Enthalpy of Vaporization: 104.73 kJ/mol; (14)Boiling Point: 679.4 °C at 760 mmHg; (15)Vapour Pressure: 2.17E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
(2)Isomeric SMILES: CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
(3)InChI: InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
(4)InChIKey: HAVJATCHLFRDHY-KSZYUSJVSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 4170ug/kg (4.17mg/kg) | Chinese Medical Journal Vol. 92, Pg. 175, 1979. | |
mouse | LD50 | intravenous | 4500ug/kg (4.5mg/kg) | Journal of Ethnopharmacology. Vol. 24, Pg. 1, 1988. |