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(3R,4S,6aR,8aR,10S,12aS,12bR)-10-bromo-4-(chloromethyl)-3,6a,9,9,12a-pentamethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-ol

View entire compound with spectra: 1 MS (GC)

(3R,4S,6aR,8aR,10S,12aS,12bR)-10-bromo-4-(chloromethyl)-3,6a,9,9,12a-pentamethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-ol
SpectraBase Compound ID GJopM1ev56E
InChI InChI=1S/C21H36BrClO2/c1-18(2)15-7-11-21(5)16(19(15,3)9-8-17(18)22)6-10-20(4,24)14(12-23)13-25-21/h14-17,24H,6-13H2,1-5H3/t14-,15-,16+,17-,19-,20+,21+/m0/s1
InChIKey FABQXEYQNZGBJV-LOVDNMFISA-N
Mol Weight 435.9 g/mol
Molecular Formula C21H36BrClO2
Exact Mass 434.158721 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LjAaVtH6IIw
Name (3R,4S,6aR,8aR,10S,12aS,12bR)-10-bromo-4-(chloromethyl)-3,6a,9,9,12a-pentamethyl-tetradecahydro-1H-naphtho[2,1-b]oxocin-3-ol
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H36BrClO2
InChI InChI=1S/C21H36BrClO2/c1-18(2)15-7-11-21(5)16(19(15,3)9-8-17(18)22)6-10-20(4,24)14(12-23)13-25-21/h14-17,24H,6-13H2,1-5H3/t14-,15-,16+,17-,19-,20+,21+/m0/s1
InChIKey FABQXEYQNZGBJV-LOVDNMFISA-N
Instrument Name Hewlett-Packard 5973
Ionization Type EI
Literature Reference DOI 10.1021/np0301184
Molecular Weight 435.874 g/mol
Optical Rotation [a]D20 = +6.2 (c = 0.13, CHCl3)
SMILES O[C@@]1(CC[C@@]2([C@]3(CC[C@@](C([C@@]3(CC[C@@]2(C)OC[C@@]1(CCl)[H])[H])(C)C)(Br)[H])C)[H])C
SPLASH splash10-009f-7429000000-be491de9bd06761063b6
Source of Spectrum G4-66-1228-2
Wiley ID 1883990