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Substance Name: Aplyronine A
RN: 151923-84-1
InChIKey: JMXMEKJLQWJRHY-ZIXBDLFHSA-N

Note

  • Depolymerizes actin; potent antitumor cpd from the sea hare Aplysia kurodai.

Molecular Formula

  • C59-H101-N3-O14

Molecular Weight

  • 1076.45
 
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Names and Synonyms

Name of Substance

  • Aplyronine A

Systematic Name

  • Serine, N,N,O-trimethyl-, (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-((1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-((2S)-2-(dimethylamino)-1-oxopropoxy)-11-(formylmethylamino)-2-hydroxy-1,3,7,9-tetramethyl-10-undecenyl)-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl ester

Registry Numbers

CAS Registry Number

  • 151923-84-1

System Generated Number

  • 0151923841

Structure Descriptors

InChI

1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19-,23-22-,26-21-,34-33+,39-28-/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1

InChIKey

JMXMEKJLQWJRHY-ZIXBDLFHSA-N

Smiles

C([C@@H](N(C)C)COC)(=O)O[C@@H]1CC=CC=CC(O[C@@H](CC=C[C@@H](C[C@@H](CC=C([C@H](CC[C@H]([C@H]([C@@H]1C)O)C)OC)C)C)OC)[C@H]([C@H]([C@H](CC[C@H]([C@@H]([C@@H]([C@@H](\C=C\N(C)C=O)C)OC(=O)C)C)OC([C@H](C)N(C)C)=O)C)O)C)=O