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Substance Name: Bacoside B
RN: 11048-52-5
InChIKey: LKCTWIIDXXXXAR-ONFVQLDPSA-N

Molecular Formula

  • C41-H68-O13

Molecular Weight

  • 768.9752
 
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Names and Synonyms

  • Bacoside B

Registry Numbers

CAS Registry Number

  • 11048-52-5

System Generated Number

  • 0011048525

Structure Descriptors

InChI

1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35?,36+,38-,39-,40+,41-/m1/s1

InChIKey

LKCTWIIDXXXXAR-ONFVQLDPSA-N

Smiles

CC(=CCC[C@](C)(O)[C@@H]1[C@H]2CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)C(CC[C@]34CO)O[C@@H]5O[C@H](CO)[C@@H](OC6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@]2(C)CC1=O)C