5H-Benz[b]indeno[5,4-d]oxepin, B-homo-6-oxacholest-4-en-7-one deriv.

SpectraBase Compound ID	GJFkjgyVGzr
InChI	InChI=1S/C27H44O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)29-24-11-6-7-15-27(24,5)23(20)14-16-26(21,22)4/h11,18-23H,6-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKey	GKGBDGMRWSWADG-VHHOZFFRSA-N Google Search
Mol Weight	400.6 g/mol
Molecular Formula	C27H44O2
Exact Mass	400.334131 g/mol

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SpectraBase Spectrum ID	L8tHxfp0ZkP
Name	5H-Benz[B]indeno[5,4-D]oxepin, B-homo-6-oxacholest-4-en-7-one deriv.
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	400.334130655 u
Formula	C27H44O2
InChI	InChI=1S/C27H44O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)29-24-11-6-7-15-27(24,5)23(20)14-16-26(21,22)4/h11,18-23H,6-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKey	GKGBDGMRWSWADG-VHHOZFFRSA-N
Molecular Weight	400.647 g/mol
SMILES	[C@@]12([C@]([C@@]3(CC(OC=4[C@]([C@]3(CC2)[H])(C)CCCC4)=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.949118