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Summary Geometry Related PDB entries

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Summary

Name:	3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
Formula:	C30 H38 O4
Formal charge:	0
Formula weight:	462.62 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
OpenEye OEToolkits	1.7.6	3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
InChI	InChI	1.03	InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3
InChIKey	InChI	1.03	RQEWKYJOEHTLIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES	CACTVS	3.370	CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
SMILES	OpenEye OEToolkits	1.7.6	CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O

227111

数据于2024-11-06公开中

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