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Raddeanin A

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Name

Raddeanin A

EINECS N/A
CAS No. 89412-79-3 Density 1.36 g/cm3
PSA 254.52000 LogP 2.37290
Solubility N/A Melting Point 242~244℃
Formula C47H76O16 Boiling Point 967.2 °C at 760 mmHg
Molecular Weight 897.111 Flash Point 276.2 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 89412-79-3 (Raddeanin(Anemodeanin) A) Hazard Symbols N/A
Synonyms

NSC382873;Raddeanin A;Raddeanin R3;Raddeanoside R3;

Article Data 3

Raddeanin A Specification

The Olean-12-en-28-oicacid, 3-[(O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-a-L-arabinopyranosyl)oxy]-, (3b)-, with CAS registry number 89412-79-3, has the systematic name of (3β)-3-{[6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid. And the chemical formula of this chemical is C47H76O16.

Physical properties of Olean-12-en-28-oicacid, 3-[(O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-a-L-arabinopyranosyl)oxy]-, (3b)-: (1)ACD/LogP: 10.11; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 9.19; (4)ACD/LogD (pH 7.4): 7.39; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 53799.44; (7)ACD/KOC (pH 5.5): 905555.13; (8)ACD/KOC (pH 7.4): 14266.14; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 155.52 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 227.05 cm3; (15)Molar Volume: 654.8 cm3; (16)Polarizability: 90.01×10-24cm3; (17)Surface Tension: 68.2 dyne/cm; (18)Enthalpy of Vaporization: 159.74 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]82[C@H](/C1=C/C[C@H]7[C@](C)([C@]1(C)CC2)CC[C@@H]6[C@]7(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C6(C)C) CC(C)(C)CC8
(2)InChI: InChI=1/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
(3)InChIKey: VQQGPFFHGWNIGX-PPCHTBMABS
(4)Std. InChI: InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
(5)Std. InChIKey: VQQGPFFHGWNIGX-PPCHTBMASA-N

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