Aciculitin b

Structural Information

Molecular Formula

C₆₂H₈₈N₁₄O₂₁

SMILES

CCCCCCC/C=C/C=C/[C@H]([C@@H](C(=O)N/C(=C/C)/C(=O)N[C@H]1[C@@H](NC(=O)[C@@H]2CC3=C(C4=C(C=CC(=C4)CC(C(=O)N/C(=C/C)/C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCC(=O)N)[C@H](CC(=O)N)O)NC(=O)[C@H](NC1=O)[C@@H](C)O)O)N=CN3)C)O)OC5[C@H]([C@H]([C@@H](CO5)O)O)O

InChI

InChI=1S/C62H88N14O21/c1-6-9-10-11-12-13-14-15-16-17-42(97-62-52(86)50(84)41(80)27-96-62)51(85)61(95)71-34(8-3)53(87)74-46-29(4)68-56(90)38-24-36-48(67-28-66-36)32-22-31(18-20-39(32)78)23-37(73-60(94)47(30(5)77)75-59(46)93)57(91)70-33(7-2)54(88)76-49(40(79)25-44(64)82)58(92)65-26-45(83)69-35(55(89)72-38)19-21-43(63)81/h7-8,14-18,20,22,28-30,35,37-38,40-42,46-47,49-52,62,77-80,84-86H,6,9-13,19,21,23-27H2,1-5H3,(H2,63,81)(H2,64,82)(H,65,92)(H,66,67)(H,68,90)(H,69,83)(H,70,91)(H,71,95)(H,72,89)(H,73,94)(H,74,87)(H,75,93)(H,76,88)/b15-14+,17-16+,33-7+,34-8+/t29-,30+,35?,37?,38-,40-,41+,42+,46-,47+,49?,50-,51-,52-,62?/m0/s1

InChIKey

RAEGDHVWGJBZDD-ZUDKHLECSA-N

Compound name

(2S,3R,4E,6E)-N-[(E)-1-[[(1S,13E,31S,32S,35R)-10-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-4-(3-amino-3-oxopropyl)-13-ethylidene-21-hydroxy-35-[(1R)-1-hydroxyethyl]-31-methyl-3,6,9,12,15,29,33,36-octaoxo-2,5,8,11,14,24,26,30,34,37-decazatetracyclo[14.12.9.118,22.023,27]octatriaconta-18(38),19,21,23(27),24-pentaen-32-yl]amino]-1-oxobut-2-en-2-yl]-2-hydroxy-3-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradeca-4,6-dienamide

Related CIDs

• CID 6475020