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| CAS No.: | 19666-76-3 |
|---|---|
| Name: | Panaxadiol |
| Molecular Structure: | |
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| Formula: | C30H52O3 |
| Molecular Weight: | 460.741 |
| Synonyms: | Dammarane-3b,12b-diol, 20,25-epoxy-, (20R)- (8CI);Panaxadiol (7CI);NSC 308879; |
| Density: | 1.025 g/cm3 |
| Melting Point: | 250℃ |
| Boiling Point: | 531.3 °C at 760 mmHg |
| Flash Point: | 275.1 °C |
| Safety: | 24/25 |
| PSA: | 49.69000 |
| LogP: | 6.74100 |
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Specification
The Panaxadiol, with CAS registry number 19666-76-3, belongs to the following product categories: (1)Steroids; (2)Ginseng series. It has the systematic name of (3beta,12beta,20R)-20,25-epoxydammarane-3,12-diol. And the chemical formula of this chemical is C30H52O3. The main use of this chemical is the regulating action on the nervous system of the body, endocrine and circulatory system.
Physical properties of Panaxadiol: (1)ACD/LogP: 7.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.64; (4)ACD/LogD (pH 7.4): 7.64; (5)ACD/BCF (pH 5.5): 378354.56; (6)ACD/BCF (pH 7.4): 378354.56; (7)ACD/KOC (pH 5.5): 342162.66; (8)ACD/KOC (pH 7.4): 342162.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 135.52 cm3; (15)Molar Volume: 449.2 cm3; (16)Polarizability: 53.72×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.025 g/cm3; (19)Flash Point: 275.1 °C; (20)Enthalpy of Vaporization: 92.81 kJ/mol; (21)Boiling Point: 531.3 °C at 760 mmHg; (22)Vapour Pressure: 1.65E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]3C[C@@H]1[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]1(C)[C@]4(C)CC[C@H]([C@@]2(OC(C)(C)CCC2)C)[C@@H]34
(2)InChI: InChI=1/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
(3)InChIKey: PVLHOJXLNBFHDX-XHJPDDKBBI
(4)Std. InChI: InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
(5)Std. InChIKey: PVLHOJXLNBFHDX-XHJPDDKBSA-N