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Substance Name: Halicylindramide D
RN: 172548-80-0
InChIKey: LCUFSEOEZNOMTE-HUKYMJEXSA-N

Note

  • Isolated fromthe marine sponge Halichondria cylindrata.

Molecular Formula

  • C73-H100-Br-N19-O20-S

Molecular Weight

  • 1675.68
 
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Names and Synonyms

  • Halicylindramide D

Registry Numbers

CAS Registry Number

  • 172548-80-0

System Generated Number

  • 0172548800

Structure Descriptors

InChI

1S/C73H100BrN19O20S/c1-37(2)58(90-69(106)59(38(3)4)89-67(104)54-20-14-28-93(54)70(107)50(87-61(98)39(5)82-36-94)30-42-21-23-44(74)24-22-42)68(105)86-49(31-43-33-80-46-18-12-11-17-45(43)46)64(101)84-47(19-13-27-79-73(77)78)63(100)88-52(35-114(110,111)112)65(102)91-60-40(6)113-72(109)51(32-56(76)96)83-57(97)34-81-62(99)48(29-41-15-9-8-10-16-41)85-66(103)53(25-26-55(75)95)92(7)71(60)108/h8-12,15-18,21-24,33,36-40,47-54,58-60,80H,13-14,19-20,25-32,34-35H2,1-7H3,(H2,75,95)(H2,76,96)(H,81,99)(H,82,94)(H,83,97)(H,84,101)(H,85,103)(H,86,105)(H,87,98)(H,88,100)(H,89,104)(H,90,106)(H,91,102)(H4,77,78,79)(H,110,111,112)/t39-,40-,47+,48-,49-,50+,51-,52-,53+,54+,58+,59-,60+/m1/s1

InChIKey

LCUFSEOEZNOMTE-HUKYMJEXSA-N

Smiles

N1C([C@@H](N(C([C@@H](NC([C@@H](CS(O)(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC([C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)Br)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)C)Cc2c[nH]c3c2cccc3)=O)=O)[C@H](OC([C@H](NC(CNC([C@@H]1Cc1ccccc1)=O)=O)CC(N)=O)=O)C)=O)C)CCC(=O)N)=O