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| CAS No.: | 26575-95-1 |
|---|---|
| Name: | Alisol B acetate |
| Molecular Structure: | |
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| Formula: | C32H50O5 |
| Molecular Weight: | 514.74 |
| Synonyms: | 8a,9b,14b-Dammar-13(17)-en-3-one, 24,25-epoxy-11b,23-dihydroxy-, 23-acetate, (23S,24R)- (8CI);23-O-Acetylalisol B;Alisol B 23-acetate;Alisol B 23-monoacetate;Alisol Bmonoacetate;dammar-13(17)-en-3-one, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8α,9β,11β,14β,23S,24R)-; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 162～163℃ |
| Boiling Point: | 590.7 °C at 760 mmHg |
| Flash Point: | 179.9 °C |
| Safety: | 24/25 |
| PSA: | 110.19000 |
| LogP: | 3.96020 |
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Specification
The Alisol B acetate, with the CAS registry number 26575-95-1, has the systematic name of (5ξ,8α,9ξ,11β,14β,20ξ)-11-hydroxy-3-oxo-24,25-epoxydammar-13(17)-en-23-yl acetate. And the molecular formula of the chemical is C32H50O5.
The characteristics of Alisol B acetate are as followings: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.64; (4)ACD/LogD (pH 7.4): 5.64; (5)ACD/BCF (pH 5.5): 11482.95; (6)ACD/BCF (pH 7.4): 11482.95; (7)ACD/KOC (pH 5.5): 28039.8; (8)ACD/KOC (pH 7.4): 28039.8; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 65.13 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 144.61 cm3; (15)Molar Volume: 459.2 cm3; (16)Polarizability: 57.33×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 179.9 °C; (20)Enthalpy of Vaporization: 101.15 kJ/mol; (21)Boiling Point: 590.7 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C1OC1(C)C)CC(C\4=C3/C[C@H](O)C2[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]2(C)[C@@]3(C)CC/4)C)C
(2)InChI: InChI=1/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18?,22-,23?,24?,26?,27?,30-,31-,32-/m0/s1
(3)InChIKey: NLOAQXKIIGTTRE-CXWFPJGHBX