Aciculitin c

Structural Information

Molecular Formula

C₆₃H₉₀N₁₄O₂₁

SMILES

CCCCCCCC/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/C63H90N14O21/c1-6-9-10-11-12-13-14-15-16-17-18-43(98-63-53(87)51(85)42(81)28-97-63)52(86)62(96)72-35(8-3)54(88)75-47-30(4)69-57(91)39-25-37-49(68-29-67-37)33-23-32(19-21-40(33)79)24-38(74-61(95)48(31(5)78)76-60(47)94)58(92)71-34(7-2)55(89)77-50(41(80)26-45(65)83)59(93)66-27-46(84)70-36(56(90)73-39)20-22-44(64)82/h7-8,15-19,21,23,29-31,36,38-39,41-43,47-48,50-53,63,78-81,85-87H,6,9-14,20,22,24-28H2,1-5H3,(H2,64,82)(H2,65,83)(H,66,93)(H,67,68)(H,69,91)(H,70,84)(H,71,92)(H,72,96)(H,73,90)(H,74,95)(H,75,88)(H,76,94)(H,77,89)/b16-15+,18-17+,34-7+,35-8+/t30-,31+,36?,38?,39-,41-,42+,43+,47-,48+,50?,51-,52-,53-,63?/m0/s1

InChIKey

LOCMZJSPURXNGX-REQLQVEVSA-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]oxypentadeca-4,6-dienamide

Related CIDs

• CID 6475021