apratoxin B

Molecular Formula: C₄₄H₆₇N₅O₈S

InChI: InChI=1/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1/f/h46-47H

InChIKey: InChIKey=ZSYPDXOLYNZQGO-WSBAJOGBDG
SMILES: [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N([H])[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C4=N[C@H](CS4)\C=C(C)\C1=O)C(C)(C)C

CAS number 444885-29-4

Names:
    Apratoxin B
    apratoxin B
    CHEBI:35215
    N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-
    (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone
    (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-
    444885-29-4
    7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl

Registries:
    PubChem CID 6419723
    Beilstein =9181280
    CAS 444885-29-4 (from NIST)
    ChEBI 35215
    PubChem ID 10318893