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CAS No.: | 38243-03-7 |
---|---|
Name: | 20(R)-Propanaxadiol |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C42H72O13 |
Molecular Weight: | 785.026 |
Synonyms: | (3b,12b,20R)-12,20-Dihydroxydammar-24-en-3-yl O-b-D-glucopyranosyl-(1?;20(R)-Ginsenoside Rg3;20(R)-Propanaxadiol; |
Density: | 1.30 g/cm3 |
Melting Point: | 315-318 °C |
Boiling Point: | 885 °C at 760 mmHg |
Flash Point: | 489 °C |
PSA: | 357.06000 |
LogP: | -1.56350 |
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The β-D-Glucopyranoside, (3b,12b,20R)-12,20-dihydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-, with CAS registry number 38243-03-7, belongs to the following product category: Ginsenoside series. It has the systematic name of (5ξ,8ξ,9ξ,12α,14β,20R)-12,20-dihydroxylanost-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside. And the chemical formula of this chemical is C42H72O13.
Physical properties of β-D-Glucopyranoside, (3b,12b,20R)-12,20-dihydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-: (1)ACD/LogP: 5.27; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 5.27; (4)ACD/LogD (pH 7.4): 5.27; (5)ACD/BCF (pH 5.5): 5936.57; (6)ACD/BCF (pH 7.4): 5936.55; (7)ACD/KOC (pH 5.5): 17474.76; (8)ACD/KOC (pH 7.4): 17474.7; (9)#H bond acceptors: 13; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 119.99 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 204.42 cm3; (15)Molar Volume: 602.6 cm3; (16)Polarizability: 81.04×10-24cm3; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 489 °C; (20)Enthalpy of Vaporization: 146.11 kJ/mol; (21)Boiling Point: 885 °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@@H]5[C@@H](O)[C@H](O)[C@H](O[C@H]5OC3CC[C@]2(C)C4C[C@H](O)[C@]1(C)[C@@H]([C@@](O)(C)CC\C=C(/C)C)CC[C@]1(C)C4CCC2C3(C)C)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
(2)InChI: InChI=1/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1
(3)InChIKey: VOWJAFYNABYJKY-LXEHJHAYBP
(4)Std. InChI: InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1
(5)Std. InChIKey: VOWJAFYNABYJKY-LXEHJHAYSA-N