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1329-83-5

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Basic Information
CAS No.: 1329-83-5
Name: Tigonin
Molecular Structure:
Molecular Structure of 1329-83-5 (Tigonin)
Formula: C56H92O27
Molecular Weight: 1197.3135
Synonyms: Tigonin; (5alpha,8xi,9xi,10xi,13xi,16xi,17xi,25R)-spirostan; (3beta,5alpha,25R)-spirostan-3-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
EINECS: 215-529-4
Density: 1.54g/cm3
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Specification

The Tigonin, with CAS registry number 1329-83-5, has the systematic name of (3β,5α,25R)-spirostan-3-yl β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside. And the chemical formula of this chemical is C56H92O27. What's more, its EINECS is 215-529-4.

Physical properties of Tigonin: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 27; (4)#H bond donors: 15; (5)#Freely Rotating Bonds: 29; (6)Polar Surface Area: 249.21 Å2; (7)Index of Refraction: 1.645; (8)Molar Refractivity: 282.12 cm3; (9)Molar Volume: 777.2 cm3; (10)Polarizability: 111.84×10-24cm3; (11)Surface Tension: 86.4 dyne/cm; (12)Density: 1.54 g/cm3.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20?,21?,22+,23?,24?,25?,26?,27-/m1/s1
(2)SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CCCC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@@H]2C