CAS No.72396-01-1,Yuheiside Suppliers

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Basic Information

Molecular Structure:
CAS No.:	72396-01-1
Name:	Yuheiside
Article Data:	2

Formula:	C₁₆H₂₄O₉
Molecular Weight:	360.3564
Synonyms:	Plantarenaloside;
Density:	1.52 g/cm³
Boiling Point:	605.6 °C at 760 mmHg
Flash Point:	221.1 °C
PSA:	145.91000
LogP:	-1.98080

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Specification

The Yuheinoside, with the CAS registry number of 72396-01-1, is also known as Plantarenaloside. This chemical's molecular formula is C₁₆H₂₄O₉ and molecular weight is 360.3564. What's more, its IUPAC name is (1S, 4αR, 7R, 7αR)-4α-hydroxy-7-methyl-1-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5, 6, 7, 7α-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Physical properties about Yuheinoside are: (1)ACD/LogP: -1.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -1.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.13; (8)ACD/KOC (pH 7.4): 2.13; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 90.91 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 82.76 cm³; (15)Molar Volume: 236.9 cm³; (16)Surface Tension: 76.6 dyne/cm; (17)Density: 1.52 g/cm³; (18)Flash Point: 221.1 °C; (19)Enthalpy of Vaporization: 103.27 kJ/mol; (20)Boiling Point: 605.6 °C at 760 mmHg; (21)Vapour Pressure: 3.43E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\C2=C\O[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]3[C@H](C)CC[C@]23O
(2) InChI: InChI=1/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
(3) InChIKey: QCCRICPXIMDIGF-FHZCTKOVBG