3J2

Nagilactone C

Created:	2014-08-22
Last modified:	2014-10-22

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1 entries where 3J2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	8
Bond Count	52
Aromatic Bond Count	0

2D diagram of 3J2

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Chemical Component Summary
Name	Nagilactone C
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₉ H₂₂ O₇
Molecular Weight	362.374
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1OC(=C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O)C)C)C(C)C
SMILES	CACTVS	3.385	CC(C)C1=C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5O[CH]5[C](C)([CH]34)C2=CC(=O)O1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
Canonical SMILES	CACTVS	3.385	CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
InChI	InChI	1.03	InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
InChIKey	InChI	1.03	DGNOPGIIPQKNHD-RSKPZANQSA-N

Related Resource References

Resource Name	Reference
PubChem	72505
ChEMBL	CHEMBL487996

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