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(1S,2R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3R,4S)-2,6,6-trimethyl-3,4-bis(oxidanyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-diol

View entire compound with spectra: 1 MS (GC)

(1S,2R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3R,4S)-2,6,6-trimethyl-3,4-bis(oxidanyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-diol
SpectraBase Compound ID AuTnzL1ht9m
InChI InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m0/s1
InChIKey BHCRLQHBUDRLQM-MMWWBHQNSA-N
Mol Weight 600.9 g/mol
Molecular Formula C40H56O4
Exact Mass 600.41786 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2FZzzg2dOM0
Name (1S,2R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(3R,4S)-2,6,6-trimethyl-3,4-bis(oxidanyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-diol
CAS Registry Number 130930-16-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H56O4
InChI InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m0/s1
InChIKey BHCRLQHBUDRLQM-MMWWBHQNSA-N
Molecular Weight 600.884 g/mol
SMILES O[C@@]1(C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=2C(C[C@@]([C@@](C2C)(O)[H])(O)[H])(C)C)C)C)C)C)C(C[C@@]1(O)[H])(C)C)C)[H]
SPLASH splash10-0udj-0900014000-1411c4ef588e1f97409b
Source of Spectrum H-73-1019-47
Synonyms (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-diol
Wiley ID 1410189