Hassallidin b

Structural Information

Molecular Formula

C₆₈H₁₀₉N₁₁O₂₈

SMILES

CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CCC(=O)N)C)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O

InChI

InChI=1S/C68H109N11O28/c1-9-11-12-13-14-15-16-17-18-19-42(106-68-56(92)54(90)51(87)35(7)105-68)53(89)65(101)77-48(32(4)82)62(98)78-49-33(5)103-66(102)40(25-27-45(70)85)74-64(100)50(34(6)104-67-57(93)55(91)52(88)43(30-80)107-67)79(8)46(86)29-71-58(94)39(24-26-44(69)84)73-59(95)38(10-2)72-60(96)41(28-36-20-22-37(83)23-21-36)75-61(97)47(31(3)81)76-63(49)99/h10,20-23,31-35,39-43,47-57,67-68,80-83,87-93H,9,11-19,24-30H2,1-8H3,(H2,69,84)(H2,70,85)(H,71,94)(H,72,96)(H,73,95)(H,74,100)(H,75,97)(H,76,99)(H,77,101)(H,78,98)/b38-10-/t31?,32?,33?,34?,35-,39-,40+,41-,42?,43+,47?,48?,49?,50?,51-,52+,53?,54+,55-,56+,57-,67?,68?/m1/s1

InChIKey

NXXPOVNJKQHHHA-ZKRJIJTJSA-N

Compound name

N-[1-[[(3S,12R,15Z,18R)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanamide

Related CIDs

• CID 155802236