25-Dehydro-1.alpha.-hydroxy-24-isobutyl-Vitamin D3-26,23-lactone

SpectraBase Compound ID	24AcFpEwmm1
InChI	InChI=1S/C31H46O4/c1-18(2)14-25-21(5)30(34)35-29(25)15-19(3)26-11-12-27-22(8-7-13-31(26,27)6)9-10-23-16-24(32)17-28(33)20(23)4/h9-10,18-19,24-29,32-33H,4-5,7-8,11-17H2,1-3,6H3/b22-9+,23-10-/t19-,24-,25?,26-,27+,28+,29?,31-/m1/s1
InChIKey	KIAZXNZNFQTTGJ-CTBVXUQSSA-N Google Search
Mol Weight	482.7 g/mol
Molecular Formula	C31H46O4
Exact Mass	482.33961 g/mol

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SpectraBase Spectrum ID	3qYEremaOJw
Name	25-Dehydro-1.alpha.-hydroxy-24-isobutyl-Vitamin D3-26,23-lactone
Alternate Name(s)	25-Dehydro-1.alpha.-hydroxy-24-isobutyl-[9',10'-seco-cholesta-5',7',10'(19')-trien-3'-yl]-26,23-Lactone 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylene-4-(2-methylpropyl)-2-oxolanone 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one 5-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C31H46O4
InChI	InChI=1S/C31H46O4/c1-18(2)14-25-21(5)30(34)35-29(25)15-19(3)26-11-12-27-22(8-7-13-31(26,27)6)9-10-23-16-24(32)17-28(33)20(23)4/h9-10,18-19,24-29,32-33H,4-5,7-8,11-17H2,1-3,6H3/b22-9+,23-10-/t19-,24-,25?,26-,27+,28+,29?,31-/m1/s1
InChIKey	KIAZXNZNFQTTGJ-CTBVXUQSSA-N
Molecular Weight	482.705 g/mol
SMILES	O[C@@]1(C\C(C([C@](C1)(O)[H])=C)=C/C=C/1[C@]2([C@@]([C@@]([C@@](CC3OC(C(C3CC(C)C)=C)=O)(C)[H])(CC2)[H])(CCC1)C)[H])[H]
SPLASH	splash10-0ika-0010900000-cf41d893bd0cf3135bc1
Source of Spectrum	AF-49-7070-76
Wiley ID	1694197