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object
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_id
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CNLjylxkdDQ
spectrumID
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CNLjylxkdDQ
cost
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1
specType
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131072
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dbLocation
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WMS3X:524226:1
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analyticalTechnique
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MS (GC)
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Mass Spectrum (GC)
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spectralOutlier
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compound
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1735074081058
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(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-2-[(1S,3S)-3-ethyl-2,2-dimethyl-cyclopropyl]-1-methyl-ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID H8pXPackQ6s
InChI InChI=1S/C29H48O/c1-7-22-26(27(22,3)4)16-18(2)23-10-11-24-21-9-8-19-17-20(30)12-14-28(19,5)25(21)13-15-29(23,24)6/h8,18,20-26,30H,7,9-17H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26+,28+,29-/m1/s1
InChIKey HRNVWBIKQMSFHI-XWFIMXOTSA-N
Mol Weight 412.7 g/mol
Molecular Formula C29H48O
Exact Mass 412.370516 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CNLjylxkdDQ
Name (3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-2-[(1S,3S)-3-ethyl-2,2-dimethyl-cyclopropyl]-1-methyl-ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS Registry Number 96363-06-3
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H48O
InChI InChI=1S/C29H48O/c1-7-22-26(27(22,3)4)16-18(2)23-10-11-24-21-9-8-19-17-20(30)12-14-28(19,5)25(21)13-15-29(23,24)6/h8,18,20-26,30H,7,9-17H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26+,28+,29-/m1/s1
InChIKey HRNVWBIKQMSFHI-XWFIMXOTSA-N
Molecular Weight 412.702 g/mol
SMILES O[C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@@]([C@@](C[C@@]5(C(C)(C)[C@]5(CC)[H])[H])(C)[H])(CC[C@]4([C@@]3(CC=C2C1)[H])[H])[H])C)[H])C)[H]
SPLASH splash10-0a4i-8092100000-e6a3002ee8a50c5c041e
Source of Spectrum J-50-2028-7
Synonyms (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-[(1S,3S)-3-ethyl-2,2-dimethyl-cyclopropyl]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol Nicasterol
Wiley ID 1374797
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