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15,16-Dihydroxy-8(20),13-labdadien-18-oic acid, (E), 3tms

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15,16-Dihydroxy-8(20),13-labdadien-18-oic acid, (E), 3tms
SpectraBase Compound ID KOtu8YU39rh
InChI InChI=1S/C29H56O4Si3/c1-23-14-17-26-28(2,19-13-20-29(26,3)27(30)33-36(10,11)12)25(23)16-15-24(22-32-35(7,8)9)18-21-31-34(4,5)6/h18,25-26H,1,13-17,19-22H2,2-12H3/b24-18+/t25-,26+,28+,29+/m0/s1
InChIKey DVFIZLOONMLWJO-ZXKOFQSESA-N
Mol Weight 553.0 g/mol
Molecular Formula C29H56O4Si3
Exact Mass 552.34864 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BPwPnmyc81o
Name 15,16-Dihydroxy-8(20),13-labdadien-18-oic acid, (E), 3tms
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.348639884 u
Formula C29H56O4Si3
InChI InChI=1S/C29H56O4Si3/c1-23-14-17-26-28(2,19-13-20-29(26,3)27(30)33-36(10,11)12)25(23)16-15-24(22-32-35(7,8)9)18-21-31-34(4,5)6/h18,25-26H,1,13-17,19-22H2,2-12H3/b24-18+/t25-,26+,28+,29+/m0/s1
InChIKey DVFIZLOONMLWJO-ZXKOFQSESA-N
Molecular Weight 553.018 g/mol
SMILES C1CC[C@](C(=O)O[Si](C)(C)C)(C)[C@]2([C@@]1(C)[C@](C(CC2)=C)(CC\C(CO[Si](C)(C)C)=C/CO[Si](C)(C)C)[H])[H]