DH8

(2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate

Created:	2011-11-10
Last modified:	2011-11-10

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1 entries where DH8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	14
Bond Count	77
Aromatic Bond Count	6

2D diagram of DH8

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Chemical Component Summary
Name	(2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₇ H₃₄ N₂ O₈
Molecular Weight	514.567
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC6C7C5C(=C/C)\C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2NC3C4C5)C
SMILES	CACTVS	3.370	CC=C1[CH]2C[CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O
SMILES	OpenEye OEToolkits	1.7.2	CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C(C(C(O6)CO)O)O)O)c7ccccc7N4
Canonical SMILES	CACTVS	3.370	C\C=C1/[C@@H]2C[C@H]3[C@H]4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C)=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)c7ccccc7N4
InChI	InChI	1.03	InChI=1S/C27H34N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-26,28,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+/m0/s1
InChIKey	InChI	1.03	XIMVERLQIHPDQE-LIEAMVCMSA-N

Related Resource References

Resource Name	Reference
PubChem	137349178

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