(17E)-1.alpha.-20-[4-(Dimethylhydroxymethyl)phenyl]-17,20-didehydro-21,22,23,24,25,26,27-heptanorvitamin D3

SpectraBase Compound ID	LWvgBW3CRAc
InChI	InChI=1S/C29H38O3/c1-19-22(17-25(30)18-27(19)31)10-9-21-6-5-15-29(4)24(13-14-26(21)29)16-20-7-11-23(12-8-20)28(2,3)32/h7-12,16,25-27,30-32H,1,5-6,13-15,17-18H2,2-4H3/b21-9+,22-10-,24-16+/t25-,26+,27+,29-/m1/s1
InChIKey	WLQBHVDCALNOSB-YDECZLTASA-N Google Search
Mol Weight	434.6 g/mol
Molecular Formula	C29H38O3
Exact Mass	434.282095 g/mol

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SpectraBase Spectrum ID	BHXAvEoBBS4
Name	(17E)-1.alpha.-20-[4-(Dimethylhydroxymethyl)phenyl]-17,20-didehydro-21,22,23,24,25,26,27-heptanorvitamin D3
Alternate Name(s)	(1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-[[4-(2-hydroxypropan-2-yl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol (1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-[[4-(2-hydroxypropan-2-yl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-[[4-(1-hydroxy-1-methyl-ethyl)phenyl]methylene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol (1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-7a-methyl-1-[[4-(2-oxidanylpropan-2-yl)phenyl]methylidene]-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C29H38O3
InChI	InChI=1S/C29H38O3/c1-19-22(17-25(30)18-27(19)31)10-9-21-6-5-15-29(4)24(13-14-26(21)29)16-20-7-11-23(12-8-20)28(2,3)32/h7-12,16,25-27,30-32H,1,5-6,13-15,17-18H2,2-4H3/b21-9+,22-10-,24-16+/t25-,26+,27+,29-/m1/s1
InChIKey	WLQBHVDCALNOSB-YDECZLTASA-N
Molecular Weight	434.620 g/mol
SMILES	OC(c1ccc(\C=C\2[C@@]3([C@](\C(=C\C=C/4C([C@](C[C@@](C4)(O)[H])(O)[H])=C)CCC3)(CC2)[H])C)cc1)(C)C
SPLASH	splash10-014j-0003900000-33579716ed4b56eb1d02
Source of Spectrum	J-65-6982-3
Wiley ID	1533463