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Lup-20(29)-en-28-al, 3beta-hydroxy- (13159-28-9)

Identification
Name:Lup-20(29)-en-28-al, 3beta-hydroxy-
Synonyms:Lup-20(29)-en-28-al,3b-hydroxy- (8CI);Lup-20(30)-en-28-al, 3b-hydroxy- (7CI);3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-al deriv.;Betulinal;Betulinaldehyde;Betulinic aldehyde;Betunal;NSC 250423;
CAS:13159-28-9
Molecular Formula: C30H48O2
Molecular Weight: 440.70092
InChI: InChI=1/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3
Molecular Structure: (C30H48O2) Lup-20(29)-en-28-al,3b-hydroxy- (8CI);Lup-20(30)-en-28-al, 3b-hydroxy- (7CI);3aH-Cyclopenta[a]chryse...
Properties
Flash Point: 217.4°C
Boiling Point: 513.9°Cat760mmHg
Density:1.041g/cm3
Refractive index:1.544
Specification:

The 3beta-Hydroxy-Lup-20(30)-en-28-al with the cas number 13159-28-9, is also called (3beta)-3-hydroxylup-20(29)-en-28-al. The properties of the chemical are: (1)#H bond acceptors: 2; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 26.3Å2; (5)Index of Refraction: 1.544; (6)Molar Refractivity: 133.68 cm3; (7)Molar Volume: 423.1 cm3; (8)Polarizability: 52.99×10-24cm3; (9)Surface Tension: 40.1 dyne/cm; (10)Enthalpy of Vaporization: 90.41 kJ/mol; (11)Vapour Pressure: 1.04×10-12 mmHg at 25°C .

You can still convert the following datas into molecular structure:
(1)SMILES: O=C[C@@]54[C@@H]([C@@H]3[C@@]([C@]1([C@@H]([C@]2(C)[C@@H](CC1)C(C)(C)[C@@H](O)CC2)CC3)C)(C)CC4)[C@H](C(=C)\C)CC5
(2)InChI: InChI=1/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

Flash Point: 217.4°C
Safety Data
 

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