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ajugaciliatin E

Properties

Image

Occurences in reactions

MNX_ID

MNXM102419

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₄H₄₇ClO₁₁

charge

mass

666.28069

reference

chebi:69864

InChIKey

RNFBKZKYPCIMDW-NFWHYXGOSA-N

InChI

InChI=1S/C34H47ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9-10,14,21,25-27,29,41H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1

SMILES

C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)/C(C)=C/C)CC[C@]2(O)CCl)C1=CC(=O)OC1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:69864 chebi:69864	ajugaciliatin E (12S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-1beta,12-ditigloyloxy-neo-clerod-13-en-15,16-olide (1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate