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Bufa-4,20,22-trienolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-14-hydroxy-,(3b)- (124-99-2)

Identification
Name:Bufa-4,20,22-trienolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-14-hydroxy-,(3b)-
Synonyms:Bufa-4,20,22-trienolide,3b-[(6-deoxy-4-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-14-hydroxy-(8CI); Scillaren A (6CI,7CI); NSC 7525; Transvaalin; a-L-Mannopyranoside, scillarenin-36-deoxy-4-O-b-D-glucopyranosyl-
CAS:124-99-2
EINECS: 204-721-3
Molecular Formula: C36H52 O13
Molecular Weight: 692.88
InChI: InChI=1/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
Molecular Structure: (C36H52O13) Bufa-4,20,22-trienolide,3b-[(6-deoxy-4-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-14-hydroxy-(8CI)...
Properties
Flash Point: 276.1°C
Boiling Point: 889.8°Cat760mmHg
Density:1.44g/cm3
Refractive index:1.639
Specification:

Descriptors computed from structure, you can know some information about Scillaren A (CAS NO.124-99-2) :
Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Isomeric SMILES: CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI: InChI=1S/C36H52O13/c1-17-26(39)31(49-32-29(42)28(41)27(40)24(15-37)48-32)30(43)33(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,20-,21+,22-,23+,24?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,36-/m0/s1
InChIKey: SANIPSLLLIEJOB-NCQVURFFSA-N

Flash Point: 276.1°C
Safety Data
 

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