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(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-1,1,4,7,9-pentamethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one
ingenol
Conditions | Yield |
---|---|
With selenium(IV) oxide; formic acid In 1,4-dioxane at 80℃; for 1.25h; | 76% |
Stage #1: (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-1,1,4,7,9-pentamethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one With selenium(IV) oxide; formic acid In 1,4-dioxane at 80℃; for 2h; Inert atmosphere; Stage #2: With sodium hydroxide In 1,4-dioxane; water for 0.5h; Inert atmosphere; | 76% |
With selenium(IV) oxide In 1,4-dioxane; formic acid at 80℃; for 2h; | 70% |
With selenium(IV) oxide; silica gel In tetrahydrofuran at 80℃; for 2h; | 40% |
ingenol monoacetate
ingenol
Conditions | Yield |
---|---|
With potassium hydroxide In methanol; water at 0 - 20℃; Temperature; Solvent; Inert atmosphere; | 74% |
ingenol 3,5,20-triacetate
ingenol
Conditions | Yield |
---|---|
With sodium methylate In methanol | 71% |
(6S,6aR,7aR,9R,9aS,12S,12aR,12bR)-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-4,6,6a,7,7a,8,9,12,12a,12b-decahydro-6,9a-methanocyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d][1,3]dioxin-13-one
A
ingenol
Conditions | Yield |
---|---|
With perchloric acid In methanol for 1h; | A 66% B n/a |
ingenol-3,4:5,20-diacetonide
A
ingenol
B
(6S,6aR,7aR,9R,9aS,12S,12aR,12bR)-12,12a-dihydroxy-2,2,7,7,9,11-hexamethyl-4,6,6a,7,7a,8,9,12,12a,12b-decahydro-6,9a-methanocyclopenta[9,10]cyclopropa[5,6]cyclodeca[1,2-d][1,3]dioxin-13-one
Conditions | Yield |
---|---|
With perchloric acid In methanol for 0.75h; Further byproducts given; | A 31% B 3% C 18% |
C43H47N3O9
ingenol
Conditions | Yield |
---|---|
With sodium methylate In methanol |
ingenol 3-(2,4,6,8,10)-tetradecapentaenoate
ingenol
Conditions | Yield |
---|---|
With sodium methylate In methanol |
ingenol
Conditions | Yield |
---|---|
With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.5h; |
ingenol
Conditions | Yield |
---|---|
With potassium hydroxide In methanol for 0.5h; Yield given; |
A
ingenol
Conditions | Yield |
---|---|
With sodium methylate In methanol for 0.666667h; Ambient temperature; Yield given. Yields of byproduct given; |
The Ingenol, with the CAS registry number 30220-46-3, is also known as AC1Q6DXY. This chemical's molecular formula is C20H28O5 and molecular weight is 348.43332. Its IUPAC name is called (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one.
Physical properties of Ingenol: (1)ACD/LogP: -1.01; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 103; (5)ACD/BCF (pH 7.4): 103; (6)ACD/KOC (pH 5.5): 960; (7)ACD/KOC (pH 7.4): 960; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.625; (12)Molar Refractivity: 91.992 cm3; (13)Molar Volume: 260.055 cm3; (14)Surface Tension: 62.369 dyne/cm; (15)Density: 1.34 g/cm3; (16)Flash Point: 284.654 °C; (17)Enthalpy of Vaporization: 91.764 kJ/mol; (18)Boiling Point: 523.785 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
(2)InChI: InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3
(3)InChIKey: VEBVPUXQAPLADL-UHFFFAOYSA-N