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Summary Geometry Related PDB entries

RJW

Summary

Name:	(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Formula:	C28 H34 O
Formal charge:	0
Formula weight:	386.569 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
OpenEye OEToolkits	2.0.5	(1~{R},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChI	InChI	1.03	InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
InChIKey	InChI	1.03	ZFXMYHPLTQTTFW-REUBFRLUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
SMILES	CACTVS	3.385	CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.5	CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4

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