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((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl-1-13C)icosahydro-3aH-cyclopenta[a]chrysen-3a-yl)methyl acetate

View entire compound with spectra: 1 MS (GC)

((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl-1-13C)icosahydro-3aH-cyclopenta[a]chrysen-3a-yl)methyl acetate
SpectraBase Compound ID LTtbV9Pg2WX
InChI InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1/i1+1
InChIKey MIROITGPMGDCGI-DCSAKUSYSA-N
Mol Weight 527.8 g/mol
Molecular Formula C3313CH54O4
Exact Mass 527.405565 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7ZiXIb8xWZU
Name ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl-1-13C)icosahydro-3aH-cyclopenta[a]chrysen-3a-yl)methyl acetate
Comments Original formula: C33[13C]H54O4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C34H54O4
InChI InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1/i1+1
InChIKey MIROITGPMGDCGI-DCSAKUSYSA-N
Literature Reference DOI 10.1002_(SICI)1099-1565(199605)7_3_136
Molecular Weight 527.794 g/mol
SMILES [13CH2]=C([C@]1([C@]2([C@@](CC[C@@]3([C@@]2(CC[C@]2([C@]3(CC[C@@]3([C@@]2(CC[C@@](C3(C)C)(OC(C)=O)[H])C)[H])C)[H])[H])C)(CC1)COC(=O)C)[H])[H])C
SPLASH splash10-0006-5920610000-28175f942993f32a85a9
Source of Spectrum PA-7-239-5(DIP)
Wiley ID 1800195