Aciculitin a

Structural Information

Molecular Formula

C₆₁H₈₆N₁₄O₂₁

SMILES

CCCCCC/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/C61H86N14O21/c1-6-9-10-11-12-13-14-15-16-41(96-61-51(85)49(83)40(79)26-95-61)50(84)60(94)70-33(8-3)52(86)73-45-28(4)67-55(89)37-23-35-47(66-27-65-35)31-21-30(17-19-38(31)77)22-36(72-59(93)46(29(5)76)74-58(45)92)56(90)69-32(7-2)53(87)75-48(39(78)24-43(63)81)57(91)64-25-44(82)68-34(54(88)71-37)18-20-42(62)80/h7-8,13-17,19,21,27-29,34,36-37,39-41,45-46,48-51,61,76-79,83-85H,6,9-12,18,20,22-26H2,1-5H3,(H2,62,80)(H2,63,81)(H,64,91)(H,65,66)(H,67,89)(H,68,82)(H,69,90)(H,70,94)(H,71,88)(H,72,93)(H,73,86)(H,74,92)(H,75,87)/b14-13+,16-15+,32-7+,33-8+/t28-,29+,34?,36?,37-,39-,40+,41+,45-,46+,48?,49-,50-,51-,61?/m0/s1

InChIKey

MSPKEYCCLJEDPB-XKBWBROQSA-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]oxytrideca-4,6-dienamide

Related CIDs

• CID 6475019