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object
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_id
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ADLOtDI4fQ9
spectrumID
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ADLOtDI4fQ9
cost
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1
specType
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262144
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CNHS4X:3479:1
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analyticalTechnique
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13C NMR
analyticalTechniqueLongName
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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1735074081058
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(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-5-methyl-1-methylol-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID HN9pgYjWDAv
InChI InChI=1S/C27H46O2/c1-18(2)6-5-7-19(17-28)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey OJUSVVMRDIXPCC-QGCYDVEPSA-N
Mol Weight 402.7 g/mol
Molecular Formula C27H46O2
Exact Mass 402.349781 g/mol
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ADLOtDI4fQ9
Name (3R,8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-17-[(1R)-5-methyl-1-methylol-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-3-ol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.349780719 u
Formula C27H46O2
InChI InChI=1S/C27H46O2/c1-18(2)6-5-7-19(17-28)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKey OJUSVVMRDIXPCC-QGCYDVEPSA-N
Molecular Weight 402.663 g/mol
SMILES [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@@](O)(C4)[H])C)[H])(CC[C@@]1([C@](CO)(CCCC(C)C)[H])[H])[H])C
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