Beta-solamarine

Beta-solamarine

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Catalog Number ACM3671383
CAS Number 3671-38-3
Structure
Synonyms (22S,25S)-3β-[[2-O,4-O-Bis(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]oxy]-22,26-epiminofurosta-5-ene
Molecular Weight 868.1
InChI InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)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(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1
InChI Key MBWUSSKCCUMJHO-SXCAMOPPSA-N
Purity 95%+
Complexity 1610
Covalently-Bonded Unit Count 1
Defined Atom Stereocenter Count 26
Exact Mass 867.49802062
Heavy Atom Count 61
Hydrogen Bond Acceptor Count 16
Hydrogen Bond Donor Count 9
Isomeric SMILES C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
Monoisotopic Mass 867.49802062
PhysicalState Powder
Rotatable Bond Count 7
Topological Polar Surface Area 239 Ų

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