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Substance Name: Theonellapeptolide Ie
RN: 109767-22-8
InChIKey: PAJSMVHANULECY-RVLLJQLFSA-N

Note

  • Tridecapeptide lactone isolated from an Okinawan marine sponge of Theonella sp.

Molecular Formula

  • C71-H127-N13-O16

Molecular Weight

  • 1418.8593
 
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Names and Synonyms

Name of Substance

  • Theonellapeptolide Ie

Systematic Name

  • Theonellapeptolide Id, 4-(N-methyl-beta-alanine)-

Registry Numbers

CAS Registry Number

  • 109767-22-8

System Generated Number

  • 0109767228

Structure Descriptors

InChI

1S/C71H127N13O16/c1-26-44(14)57-69(96)82(22)59(43(12)13)70(97)80(20)47(17)62(89)72-32-29-52(85)74-50(36-40(6)7)66(93)84(24)61(46(16)28-3)71(98)100-48(18)58(78-63(90)51(37-41(8)9)81(21)68(95)56(42(10)11)77-55(88)38-99-25)67(94)79(19)34-31-54(87)75-49(35-39(4)5)65(92)83(23)60(45(15)27-2)64(91)73-33-30-53(86)76-57/h39-51,56-61H,26-38H2,1-25H3,(H,72,89)(H,73,91)(H,74,85)(H,75,87)(H,76,86)(H,77,88)(H,78,90)/t44-,45-,46-,47-,48+,49+,50+,51+,56-,57+,58-,59-,60?,61+/m0/s1

InChIKey

PAJSMVHANULECY-RVLLJQLFSA-N

Smiles

CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)N[C@@H](C(=O)N([C@@H](C(=O)O[C@@H]([C@@H](C(=O)N(CCC(=O)N[C@@H](C(=O)N(C(C(=O)NCCC(=O)N1)[C@@H](C)CC)C)CC(C)C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)COC)C)[C@@H](C)CC)C)CC(C)C)C)C)C(C)C)C