2,15,27-Trithia-[3.3.3](1,3)-Adamantanophane

SpectraBase Compound ID	DBitDLNoE9Q
InChI	InChI=1S/C36H54S3/c1-25-6-33-7-26(1)9-34(8-25,17-33)22-39-23-36-12-27-2-28(13-36)11-35(10-27,18-36)21-38-19-32-5-24-3-29(14-32)31(16-37-20-33)30(4-24)15-32/h24-31H,1-23H2/t24-,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-
InChIKey	ZKOYEFZWDNUROI-YNDJHABBSA-N Google Search
Mol Weight	583.0 g/mol
Molecular Formula	C36H54S3
Exact Mass	582.338765 g/mol

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SpectraBase Spectrum ID	18E0U0NCGlA
Name	2,15,27-Trithia-[3.3.3](1,3)-Adamantanophane
Alternate Name(s)	3,13,23-trithiadecacyclo[24.5.1.1(1,28).1(5,9).1(5,11).1(7,11).1(15,19).1(15,21).1(17,21).0(25,30)]nonatriacontane
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C36H54S3
InChI	InChI=1S/C36H54S3/c1-25-6-33-7-26(1)9-34(8-25,17-33)22-39-23-36-12-27-2-28(13-36)11-35(10-27,18-36)21-38-19-32-5-24-3-29(14-32)31(16-37-20-33)30(4-24)15-32/h24-31H,1-23H2/t24-,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-
InChIKey	ZKOYEFZWDNUROI-YNDJHABBSA-N
Molecular Weight	583.008 g/mol
SMILES	[C@]12([C@]3([C@@]4(C[C@@](C2)(C[C@@](C1)(C4)CSC[C@]12C[C@]4(CSC[C@]56C[C@]7(CSC3)C[C@@](C5)(C[C@](C7)(C6)[H])[H])C[C@@](C1)(C[C@@](C2)(C4)[H])[H])[H])[H])[H])[H]
SPLASH	splash10-001i-0300290000-f676aeb73ce9ae3ad0ce
Source of Spectrum	K-127-1155-14
Wiley ID	1408696