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60478-68-4

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Basic Information
CAS No.: 60478-68-4
Name: Dioscin
Article Data: 19
Molecular Structure:
Molecular Structure of 60478-68-4 (Dioscin)
Formula: C45H72O16
Molecular Weight: 869.057
Synonyms: Collettinside III;a-D-Glucopyranoside,(3a,25S)-spirost-5-en- 3-yl O-6-deoxy-R-L-mannopyranosyl- (1f2)-O-[6-deoxy-R-L-mannopyranosyl- (1f4)]-;Yamoscin;Dioscin;
Density: 1.39 g/cm3
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Specification

The CAS register number of Tuberoside D (Solanum) is 60478-68-4. It also can be called as Dioscin and the systematic name about this chemical is spirost-5-en-3-yl 6-deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]hexopyranoside. The molecular formula about this chemical is C45H72O16 and the molecular weight is 869.0436.

Physical properties about Tuberoside D (Solanum) are: (1)ACD/LogP: 7.24; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 7.24; (4)ACD/LogD (pH 7.4): 7.24; (5)ACD/BCF (pH 5.5): 187828; (6)ACD/BCF (pH 7.4): 187826.97; (7)ACD/KOC (pH 5.5): 207136.22; (8)ACD/KOC (pH 7.4): 207135.08; (9)#H bond acceptors: 16; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 147.68 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 217.45 cm3; (15)Molar Volume: 623.9 cm3; (16)Polarizability: 86.2x10-24cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 1.39 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: OC9C(O)C(O)C(OC9OC8C(O)C(OC1OC(C)C(O)C(O)C1O)C(OC8OC3C/C2=C/CC6C(C2(C)CC3)CCC7(C5C(OC4(OCC(CC4)C)C5C)CC67)C)CO)C
(2)InChI: InChI=1/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3
(3)InChIKey: VNONINPVFQTJOC-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3
(5)Std. InChIKey: VNONINPVFQTJOC-UHFFFAOYSA-N