SMQ

SIMOCYCLINONE C4

Created:	2010-12-17
Last modified:	2011-06-04

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1 entries where SMQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	90
Chiral Atom Count	10
Bond Count	95
Aromatic Bond Count	6

2D diagram of SMQ

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Chemical Component Summary
Name	SIMOCYCLINONE C4
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₇ H₃₈ O₁₅
Molecular Weight	722.689
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCCCCC(=O)OC1CC(OC(C)C1OC(=O)C)c6ccc5C(=O)C34OC4(C(O)CC2(O)CC(=CC(=O)C23O)C)C(O)c5c6O
SMILES	CACTVS	3.352	C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(O)=O)[CH]1OC(C)=O)c2ccc3C(=O)[C]45O[C]4([CH](O)C[C]6(O)CC(=CC(=O)[C]56O)C)[CH](O)c3c2O
SMILES	OpenEye OEToolkits	1.6.1	CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC(=O)C
Canonical SMILES	CACTVS	3.352	C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C@]56O)C)[C@@H](O)c3c2O
Canonical SMILES	OpenEye OEToolkits	1.6.1	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)C=C\C=C\C=C\C=C\C(=O)O)OC(=O)C
InChI	InChI	1.03	InChI=1S/C37H38O15/c1-18-14-25(39)36(48)34(47,16-18)17-26(40)35-33(46)29-22(32(45)37(35,36)52-35)13-12-21(30(29)44)23-15-24(31(19(2)49-23)50-20(3)38)51-28(43)11-9-7-5-4-6-8-10-27(41)42/h4-14,19,23-24,26,31,33,40,44,46-48H,15-17H2,1-3H3,(H,41,42)/b6-4+,7-5+,10-8+,11-9+/t19-,23-,24-,26+,31-,33+,34-,35+,36-,37-/m1/s1
InChIKey	InChI	1.03	FTHVOUWMLYLIFE-WSOZGFGQSA-N

Related Resource References

Resource Name	Reference
PubChem	52948901

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