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16,28-Secosolanid-5-en-3-ol, 28-acetyl-, acetate (ester), (3.beta.,22.alpha.,25.beta.)-
SpectraBase Compound ID Dj8EUA6h54u
InChI InChI=1S/C31H49NO3/c1-19-7-12-29(32(18-19)21(3)33)20(2)26-10-11-27-25-9-8-23-17-24(35-22(4)34)13-15-30(23,5)28(25)14-16-31(26,27)6/h8,19-20,24-29H,7,9-18H2,1-6H3/t19-,20+,24+,25+,26-,27+,28?,29-,30+,31-/m1/s1
InChIKey DKJVYTMXBPQIPQ-GXUJSTMESA-N
Mol Weight 483.7 g/mol
Molecular Formula C31H49NO3
Exact Mass 483.371244 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H1qJn0813nh
Name 16,28-Secosolanid-5-en-3-ol, 28-acetyl-, acetate (ester), (3.beta.,22.alpha.,25.beta.)-
CAS Registry Number 72204-13-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H49NO3
InChI InChI=1S/C31H49NO3/c1-19-7-12-29(32(18-19)21(3)33)20(2)26-10-11-27-25-9-8-23-17-24(35-22(4)34)13-15-30(23,5)28(25)14-16-31(26,27)6/h8,19-20,24-29H,7,9-18H2,1-6H3/t19-,20+,24+,25+,26-,27+,28?,29-,30+,31-/m1/s1
InChIKey DKJVYTMXBPQIPQ-GXUJSTMESA-N
Molecular Weight 483.737 g/mol
SMILES [C@@]1(N(C[C@@](CC1)(C)[H])C(=O)C)([C@]([C@@]1([C@@]2([C@@]([C@@]3(CC=C4[C@@](C3CC2)(CC[C@](OC(=O)C)(C4)[H])C)[H])([H])CC1)C)[H])(C)[H])[H]
SPLASH splash10-0006-3900000000-efa739b9736d21b14fb0
Source of Spectrum B-32-813-0
Synonyms (22S,25R)-22,26-acetylepiminocholest-5-en-3.beta.-yl acetate (3beta,20S)-20-[(2R,5R)-1-acetyl-5-methylpiperidinyl]pregn-5-en-3-yl acetate
Wiley ID 1395878