S47

(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)

Created:	2011-01-13
Last modified:	2011-06-04

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1 entries where S47 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	22

2D diagram of S47

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Chemical Component Summary
Name	(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
Systematic Name (OpenEye OEToolkits)	[(3S,4S)-4-(2-naphthalen-1-ylethanoyloxy)pyrrolidin-3-yl] 2-naphthalen-1-ylethanoate
Formula	C₂₈ H₂₅ N O₄
Molecular Weight	439.502
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC3C(OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4ccc5
SMILES	CACTVS	3.370	O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(=O)Cc4cccc5ccccc45
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cccc2CC(=O)OC3CNCC3OC(=O)Cc4cccc5c4cccc5
Canonical SMILES	CACTVS	3.370	O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5ccccc45
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cccc2CC(=O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5
InChI	InChI	1.03	InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
InChIKey	InChI	1.03	ATWKPWWBTFNYMB-UIOOFZCWSA-N

Related Resource References

Resource Name	Reference
PubChem	54754546

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