apratoxin C

Molecular Formula: C₄₄H₆₇N₅O₈S

InChI: InChI=1/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1/f/h46H

InChIKey: InChIKey=OIRVOJCFIYCVDL-YSZAEFDTDL
SMILES: [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[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([H])(C)C

CAS number 444885-30-7

Names:
    Apratoxin C
    apratoxin C
    CHEBI:35216
    N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7-trimethyloctyl)-4,5-dihydro-
    (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-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]-3-hydroxy-22-(4-methoxybenzyl)-
    444885-30-7
    7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl

Registries:
    PubChem CID 6857554
    Beilstein =9180960
    CAS 444885-30-7 (from NIST)
    ChEBI 35216
    PubChem ID 11533709