Basic information
- Name:
Lup-20(29)-ene-3,28-diol,3,28-diacetate, (3β)-
- Superlist Name:
- Betulin diacetate
- CAS No.:
1721-69-3
- Molecular Structure:
- Formula:
- C34H54O4
- Molecular Weight:
- 526.79
- Synonyms:
- Lup-20(29)-ene-3,28-diol,diacetate, (3b)-(9CI);Lup-20(29)-ene-3b,28-diol, diacetate (8CI);Lup-20(30)-ene-3b,28-diol, diacetate (6CI,7CI);(+)-Betulin diacetate;3,28-Di-O-acetylbetulin;3,28-Diacetoxy-betulin;3,28-Diacetylbetulin;Betulin3,28-diacetate;Betulinol biacetate;Betulinol diacetate;NSC 38876;
- EINECS:
- 217-015-5
- Density:
- 1.062 g/cm3
- Melting Point:
- 221-223 °C
- Boiling Point:
- 548.089 °C at 760 mmHg
- Flash Point:
- 257.987 °C
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Specification
The Lup-20(29)-ene-3,28-diol,3,28-diacetate, (3β)-, with the CAS registry number 1721-69-3, is also known as 3,28-Di-O-acetylbetulin. It belongs to the product category of Tri-Terpenoids. Its EINECS number is 217-015-5. This chemical's molecular formula is C34H54O4 and molecular weight is 526.79. What's more, its systematic name is Lup-20(29)-ene-3,28-diyl diacetate.
Physical properties of Lup-20(29)-ene-3,28-diol,3,28-diacetate, (3β)- are: (1)ACD/LogP: 10.489; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.49; (4)ACD/LogD (pH 7.4): 10.49; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 152.431 cm3; (15)Molar Volume: 496.242 cm3; (16)Polarizability: 60.428×10-24cm3; (17)Surface Tension: 40.31 dyne/cm; (18)Density: 1.062 g/cm3; (19)Flash Point: 257.987 °C; (20)Enthalpy of Vaporization: 82.759 kJ/mol; (21)Boiling Point: 548.089 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC54C(C3C(C2(C(C1(C(C(C)(C)C(OC(=O)C)CC1)CC2)C)CC3)C)(C)CC4)C(C(=C)\C)CC5)C
(2)Std. InChI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3
(3)Std. InChIKey: MIROITGPMGDCGI-UHFFFAOYSA-N