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ajugaciliatin C

Properties

Image

Occurences in reactions

MNX_ID

MNXM102417

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

formula

C₃₄H₄₉ClO₁₁

charge

mass

668.29634

reference

chebi:69862

InChIKey

FSGBQFACPORIQG-FKSBINAYSA-N

InChI

InChI=1S/C34H49ClO11/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/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1

SMILES

C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:69862 chebi:69862	ajugaciliatin C (12S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-1beta-tigloyloxy-neo-clerod-13-en-15,16-olide (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate