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| CAS No.: | 84104-71-2 |
|---|---|
| Name: | WILFORLIDE A |
| Molecular Structure: | |
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| Formula: | C30H46O3 |
| Molecular Weight: | 454.693 |
| Synonyms: | (-)-Abruslactone A;Abruslactone A;Regelide;Wilforlide A; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 318-320 °C |
| Boiling Point: | 555 °C at 760 mmHg |
| Flash Point: | 208.6 °C |
| PSA: | 46.53000 |
| LogP: | 6.68430 |
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Specification
The CAS register number of Wilforlide A is 84104-71-2. It also can be called as Olean-12-en-29-oic acid, 3,22-dihydroxy-, γ-lactone, (3β,20α,22α)- and the systematic name about this chemical is Olean-12-en-29-oic acid, 3,22-dihydroxy-, gamma-lactone, (3beta,20alpha,22alpha)-.
Physical properties about Wilforlide A are: (1)ACD/LogP: 7.47 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 7.47 ; (4)ACD/LogD (pH 7.4): 7.47 ; (5)ACD/BCF (pH 5.5): 279633.69; (6)ACD/BCF (pH 7.4): 279633.69; (7)ACD/KOC (pH 5.5): 275577.19; (8)ACD/KOC (pH 7.4): 275577.19; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 131.71 cm3; (15)Molar Volume: 405.4 cm3; (16)Surface Tension: 44.7 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 208.6 °C; (19)Enthalpy of Vaporization: 96.11 kJ/mol; (20)Boiling Point: 555 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-14 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C5O[C@@H]6[C@@]4(CC[C@@]3(\C(=C/C[C@@H]2[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC[C@]23C)[C@@H]4C[C@@]5(C)C6)C)C
2.InChI: InChI=1/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
3.InChIKey: HHQJBWYXBWOFJY-YLXTXNMFBM
4.Std. InChI: InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1