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| CAS No.: | 981-15-7 |
|---|---|
| Name: | ailanthone |
| Molecular Structure: | |
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| Formula: | C20H24O7 |
| Molecular Weight: | 376.406 |
| Synonyms: | 2H-1,11c-(Epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6aH)-dione,1,3a,4,7,7a,11,11a,11b-octahydro-1a,2b,11b-trihydroxy-8,11ab-dimethyl-3-methylene- (8CI);Ailanthone (7CI);13,21-Didehydrochaparrinone;D13-Dehydrochaparrinone;(1β,11β,12α)-1,11,12-Trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione;picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1β,11β,12α)-;(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione;2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-β-dimethyl-3-methylene-1-α,2-β,11-β-trihydroxy-; |
| Density: | 1.47 g/cm3 |
| Melting Point: | 235-237 °C |
| Boiling Point: | 641 °C at 760 mmHg |
| Flash Point: | 231.6 °C |
| PSA: | 113.29000 |
| LogP: | 0.08630 |
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Specification
The Ailanthone, with the CAS registry number 981-15-7, has the systematic name of (1β,11β,12α)-1,11,12-trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C20H24O7.
The characteristics of Ailanthone are as followings: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.13; (8)ACD/KOC (pH 7.4): 9.13; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 91.87 cm3; (15)Molar Volume: 254.8 cm3; (16)Polarizability: 36.42×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 231.6 °C; (20)Enthalpy of Vaporization: 108.4 kJ/mol; (21)Boiling Point: 641 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-19 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C5/C=C(/C)[C@@H]4C[C@H]2OC(=O)C[C@H]1\C(=C)[C@@H](O)[C@]3(O)OC[C@@]12[C@H]3[C@@]4(C)[C@@H]5O
(2)InChI: InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
(3)InChIKey: WBBVXGHSWZIJST-RLQYZCPEBG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 31400ug/kg (31.4mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 345, 1991. | |
| mouse | LD50 | oral | 9800ug/kg (9.8mg/kg) | Parassitologia. Vol. 10, Pg. 215, 1968. |