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10376-50-8

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Basic Information
CAS No.: 10376-50-8
Name: 3BETA-ACETOXYBETULINIC ACID
Article Data: 87
Molecular Structure:
Molecular Structure of 10376-50-8 (3BETA-ACETOXYBETULINIC ACID)
Formula: C32H50O4
Molecular Weight: 498.747
Synonyms: Betulinic acid acetate;
Density: 1.09 g/cm3
Boiling Point: 561.1 °C at 760 mmHg
Flash Point: 169.1 °C
Appearance: White to off-white solid.
PSA: 63.60000
LogP: 7.66030
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Specification

The Lup-20(29)-en-28-oicacid, 3-(acetyloxy)-, (3b)-, with the CAS registry number of 10376-50-8, is also known as Betulinic acid acetate. Its molecular formula is C32H50O4 and molecular weight is 498.74. What's more, its systematic name is (3β)-3-(Acetyloxy)lup-20(29)-en-28-oic acid.

Physical properties about the Lup-20(29)-en-28-oicacid, 3-(acetyloxy)-, (3b)- are: (1)ACD/LogP: 8.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 31438; (7)ACD/KOC (pH 5.5): 606720; (8)ACD/KOC (pH 7.4): 9538; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 142.964 cm3; (15)Molar Volume: 455.37 cm3; (16)Surface Tension: 43.119 dyne/cm; (17)Density: 1.095 g/cm3; (18)Flash Point: 169.11 °C; (19)Enthalpy of Vaporization: 92.249 kJ/mol; (20)Boiling Point: 561.14 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H]5CC[C@@]4([C@@H]3[C@@]([C@]2([C@@H]([C@@H]1[C@](C(=O)O)(CC[C@H]1C(=C)\C)CC2)CC3)C)(C)CC[C@H]4C5(C)C)C)C
(2) InChI: InChI=1/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1
(3) InChIKey: ACWNTJJUZAIOLW-BWXYOZBYBO