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2-Bromoacetic acid 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl ester
SpectraBase Compound ID 3xpbxt0QBcO
InChI InChI=1S/C23H31BrO4/c1-22-10-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(22)8-11-23(22,27)9-2-12-28-21(26)14-24/h4,6,13,18-20,25,27H,2-3,5,7-12,14H2,1H3/t18-,19-,20+,22+,23+/m1/s1
InChIKey QHCQRUVEJHDCDR-IDNQLYMWSA-N
Mol Weight 451.4 g/mol
Molecular Formula C23H31BrO4
Exact Mass 450.140572 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID G3rSqvEtfjb
Name 2-Bromoacetic acid 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl ester
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Formula C23H31BrO4
InChI InChI=1S/C23H31BrO4/c1-22-10-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(22)8-11-23(22,27)9-2-12-28-21(26)14-24/h4,6,13,18-20,25,27H,2-3,5,7-12,14H2,1H3/t18-,19-,20+,22+,23+/m1/s1
InChIKey QHCQRUVEJHDCDR-IDNQLYMWSA-N
Molecular Weight 451.401 g/mol
SMILES Oc1ccc2c(CC[C@]3([C@]4([C@@]([C@](CC4)(O)CCCOC(=O)CBr)(CC[C@]23[H])C)[H])[H])c1
SPLASH splash10-03di-0094300000-1a59c6f5136901d8cb25
Source of Spectrum E1-36-2982-10
Synonyms 3-[(8R,9S,13S,14S,17R)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl 2-bromanylethanoate 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl 2-bromoacetate
Wiley ID 1574686