SPO

SPHEROIDENE

Created:	1999-07-08
Last modified:	2011-06-04

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69 entries where SPO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	102
Chiral Atom Count	0
Bond Count	101
Aromatic Bond Count	0

2D diagram of SPO

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Chemical Component Summary
Name	SPHEROIDENE
Systematic Name (OpenEye OEToolkits)	(10E,18Z,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene
Formula	C₄₁ H₆₀ O
Molecular Weight	568.914
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C(C\C=C\C(=C\C=C\C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C)C)C)(C)C)C
SMILES	CACTVS	3.341	COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C
Canonical SMILES	CACTVS	3.341	COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=CCCC(=CCC/C(=C/C=CC(=CC=C\C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=CCC(C)(C)OC)C)/C)C)C
InChI	InChI	1.03	InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22-,37-26+,38-27+,39-28+,40-31+
InChIKey	InChI	1.03	FJOCMTHZSURUFA-KXCOHNEYSA-N

Related Resource References

Resource Name	Reference
PubChem	5289392
ChEBI	CHEBI:45657

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