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Wilforlide A

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Name

Wilforlide A

EINECS
CAS No. 84104-71-2 Density 1.12 g/cm3
Solubility Melting Point
Formula C30H46O3 Boiling Point 555 °C at 760 mmHg
Molecular Weight 454.6844 Flash Point 208.6 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 84104-71-2 (Olean-12-en-29-oicacid, 3,22-dihydroxy-, g-lactone, (3b,20a,22a)-) Hazard Symbols
Synonyms

(-)-Abruslactone A;Abruslactone A;Regelide;Wilforlide A;

 

Wilforlide A 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

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