J0V

1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid

Created:	2018-08-02
Last modified:	2020-07-29

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1 entries where J0V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	11

2D diagram of J0V

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Chemical Component Summary
Name	1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
Systematic Name (OpenEye OEToolkits)	1,6,6-trimethyl-10,11-bis(oxidanylidene)-8,9-dihydro-7~{H}-naphtho[1,2-g][1]benzofuran-2-sulfonic acid
Formula	C₁₉ H₁₈ O₆ S
Molecular Weight	374.408
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
SMILES	CACTVS	3.385	Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C
Canonical SMILES	CACTVS	3.385	Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C
InChI	InChI	1.03	InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
InChIKey	InChI	1.03	UJCACMLMPLLRGW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	125782
ChEMBL	CHEMBL1621346

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