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Summary Geometry Related PDB entries

970

Summary

Name:	(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
Formula:	C23 H22 O6
Formal charge:	0
Formula weight:	394.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(\C)=C)Oc2c3
InChI	InChI	1.03	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
InChIKey	InChI	1.03	JUVIOZPCNVVQFO-HBGVWJBISA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
SMILES	CACTVS	3.385	COc1cc2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc1OC)C(C)=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
SMILES	OpenEye OEToolkits	2.0.6	CC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1

218853

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