ISDA: 3AUN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YR4

IUPAC Name: (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccccc2)cc1

InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H44 O5

Molecular weight: 472.657

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 19

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
OpenEye OEToolkits	1.7.0	(2R)-2-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]butane-1,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO
SMILES_CANONICAL	CACTVS	3.370	CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2
SMILES	CACTVS	3.370	CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(O[CH](CO)CCO)c(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H](CCO)CO
SMILES	OpenEye OEToolkits	1.7.0	CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC(CCO)CO
InChI	InChI	1.03	InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1
InChIKey	InChI	1.03	DKNLNQKPISQAEP-SQHAQQRYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	56603803
ZINC	ZINC000072126171