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(13S,16R,17S)-16-(7-bromoheptyl)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(13S,16R,17S)-16-(7-bromoheptyl)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
SpectraBase Compound ID 7eiTcGqKcBK
InChI InChI=1S/C26H39BrO2/c1-26-14-13-22-21-12-10-20(29-2)16-18(21)9-11-23(22)24(26)17-19(25(26)28)8-6-4-3-5-7-15-27/h10,12,16,19,22-25,28H,3-9,11,13-15,17H2,1-2H3/t19-,22?,23?,24?,25+,26+/m1/s1
InChIKey XJXXHHKQVDTIJG-FQCFBJSOSA-N
Mol Weight 463.5 g/mol
Molecular Formula C26H39BrO2
Exact Mass 462.213343 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 160xs3xdyxa
Name (13S,16R,17S)-16-(7-Bromoheptyl)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[A]phenanthren-17-ol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.213343494 u
Formula C26H39BrO2
InChI InChI=1S/C26H39BrO2/c1-26-14-13-22-21-12-10-20(29-2)16-18(21)9-11-23(22)24(26)17-19(25(26)28)8-6-4-3-5-7-15-27/h10,12,16,19,22-25,28H,3-9,11,13-15,17H2,1-2H3/t19-,22?,23?,24?,25+,26+/m1/s1
InChIKey XJXXHHKQVDTIJG-FQCFBJSOSA-N
Molecular Weight 463.500 g/mol
SMILES [C@@]12(C(C3CCC4=C(C3CC2)C=CC(OC)=C4)C[C@]([C@@]1(O)[H])(CCCCCCCBr)[H])C