2TX

(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane

Created:	2014-01-31
Last modified:	2020-06-05

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1 entries where 2TX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	1
Bond Count	81
Aromatic Bond Count	0

2D diagram of 2TX

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Chemical Component Summary
Name	(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
Synonyms	2,3-Oxidosqualene
Systematic Name (OpenEye OEToolkits)	(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
Formula	C₃₀ H₅₀ O
Molecular Weight	426.717
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)\C
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Canonical SMILES	CACTVS	3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
InChI	InChI	1.03	InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKey	InChI	1.03	QYIMSPSDBYKPPY-RSKUXYSASA-N

Related Resource References

Resource Name	Reference
PubChem	5459811
ChEBI	CHEBI:15441

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