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(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-4,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

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

(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-4,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SpectraBase Compound ID ECmUe6ibdzY
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h6,9,18,20-25,28-29H,8,10-16H2,1-5H3/t18-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1
InChIKey XCJUOBVJHXSTGI-AFWJMSMISA-N
Mol Weight 398.6 g/mol
Molecular Formula C27H42O2
Exact Mass 398.318481 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7eyQtxf8ohd
Name (1S,3R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylhepta-4,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthrene-1,3-diol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.318480590 u
Formula C27H42O2
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h6,9,18,20-25,28-29H,8,10-16H2,1-5H3/t18-,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1
InChIKey XCJUOBVJHXSTGI-AFWJMSMISA-N
Molecular Weight 398.631 g/mol
SMILES [C@]12(C(=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@]23[H])C)([C@@](CC=C=C(C)C)(C)[H])[H])[H])[H])C[C@](C[C@@]1(O)[H])(O)[H])C