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Substance Name: Simpleximacrin
RN: 98585-76-3
InChIKey: CRBQLRREAFNGOX-MRXKEJRDSA-N

Molecular Weight

  • 832.9344
 
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Names and Synonyms

  • Simpleximacrin

Registry Numbers

CAS Registry Number

  • 98585-76-3

System Generated Number

  • 0098585763

Structure Descriptors

InChI

1S/C46H56O14/c1-24(2)42-21-30(22-54-39(50)28-14-10-8-11-15-28)45-34-37(42)58-46(59-42,60-45)32(49)16-12-7-6-9-13-25(3)33-26(4)36(44(53,35(33)45)41(52)43(23-47)38(34)57-43)56-40(51)29-17-19-31(20-18-29)55-27(5)48/h8,10-11,14-15,17-20,25-26,30,32-38,41,47,49,52-53H,1,6-7,9,12-13,16,21-23H2,2-5H3/t25-,26+,30?,32-,33?,34-,35?,36+,37+,38+,41-,42+,43+,44-,45-,46?/m1/s1

InChIKey

CRBQLRREAFNGOX-MRXKEJRDSA-N

Smiles

C[C@@H]1CCCCCC[C@H](C23O[C@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@@]7([C@H]([C@H](C1C7[C@@]5(O2)C(C[C@]4(O3)C(=C)C)COC(=O)c8ccccc8)C)OC(=O)c9ccc(cc9)OC(=O)C)O)O)CO)O