CRT

SPIRILLOXANTHIN

Created:	1999-07-08
Last modified:	2020-06-05

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23 entries where CRT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	104
Chiral Atom Count	0
Bond Count	103
Aromatic Bond Count	0

2D diagram of CRT

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Chemical Component Summary
Name	SPIRILLOXANTHIN
Synonyms	RHODOVIOLASCIN
Systematic Name (OpenEye OEToolkits)	(6E,8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
Formula	C₄₂ H₆₀ O₂
Molecular Weight	596.925
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\C=C(\C=C\C=C(\C=C\CC(OC)(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)C=CC=C(C)C=CCC(C)(C)OC
SMILES	OpenEye OEToolkits	1.5.0	CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)OC
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)/C=C/C=C(C)/C=C/CC(C)(C)OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	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)OC)\C)\C)/C=CCC(C)(C)OC
InChI	InChI	1.03	InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13-,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
InChIKey	InChI	1.03	VAZQBTJCYODOSV-RISZBRKMSA-N

Related Resource References

Resource Name	Reference
PubChem	5287981

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