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(4R)-4-[(3R,5S,7S,8R,9S,10S,13S,14S,17R)-3,7-diacetoxy-16-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester

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

(4R)-4-[(3R,5S,7S,8R,9S,10S,13S,14S,17R)-3,7-diacetoxy-16-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
SpectraBase Compound ID LNjGLBghCVJ
InChI InChI=1S/C29H44O7/c1-16(7-8-25(33)34-6)27-23(32)15-22-26-21(10-12-29(22,27)5)28(4)11-9-20(35-17(2)30)13-19(28)14-24(26)36-18(3)31/h16,19-22,24,26-27H,7-15H2,1-6H3/t16-,19+,20-,21+,22+,24+,26-,27+,28+,29+/m1/s1
InChIKey MIMDVOLVUKSMEK-DDRZLXMVSA-N
Mol Weight 504.7 g/mol
Molecular Formula C29H44O7
Exact Mass 504.308704 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3zxZtYRxM2a
Name (4R)-4-[(3R,5S,7S,8R,9S,10S,13S,14S,17R)-3,7-Diacetoxy-16-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[A]phenanthren-17-yl]valeric acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 504.308703750 u
Formula C29H44O7
InChI InChI=1S/C29H44O7/c1-16(7-8-25(33)34-6)27-23(32)15-22-26-21(10-12-29(22,27)5)28(4)11-9-20(35-17(2)30)13-19(28)14-24(26)36-18(3)31/h16,19-22,24,26-27H,7-15H2,1-6H3/t16-,19+,20-,21+,22+,24+,26-,27+,28+,29+/m1/s1
InChIKey MIMDVOLVUKSMEK-DDRZLXMVSA-N
Molecular Weight 504.664 g/mol
SMILES [C@@]1(CC[C@]2([C@@](C1)(C[C@@]([C@]1([C@@]3(CC([C@]([C@@](CCC(=O)OC)(C)[H])([C@@]3(C)CC[C@]21[H])[H])=O)[H])[H])(OC(=O)C)[H])[H])C)(OC(=O)C)[H]