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2-((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)pyrimidine
SpectraBase Compound ID GJBESSo4GYV
InChI InChI=1S/C31H48N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-24-20-23(29-32-18-7-19-33-29)14-16-30(24,4)28(25)15-17-31(26,27)5/h7,10,18-19,21-23,25-28H,6,8-9,11-17,20H2,1-5H3/t22-,23+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey NOTPFPFKVMTUSL-SZXZGTCESA-N
Mol Weight 448.7 g/mol
Molecular Formula C31H48N2
Exact Mass 448.38175 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FoUNDD9NlvM
Name 2-((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)pyrimidine
Appearance Colorless crystals
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H48N2
InChI InChI=1S/C31H48N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-24-20-23(29-32-18-7-19-33-29)14-16-30(24,4)28(25)15-17-31(26,27)5/h7,10,18-19,21-23,25-28H,6,8-9,11-17,20H2,1-5H3/t22-,23+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey NOTPFPFKVMTUSL-SZXZGTCESA-N
Ionization Type EI
Literature Reference DOI 10.1002/anie.201914490
Molecular Weight 448.739 g/mol
Optical Rotation [a]D20 = 1 (c = 0.98, CHCl3)
Reported Formula C31H48N2
SMILES c1nc(ncc1)[C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(CCCC(C)C)[H])[H])[H])C)[H])[H])C)[H]
SPLASH splash10-052f-9100000000-3f898e8eb4cc27170183
Sample Comments dr = 98:2
Source of Spectrum ACI-59-SM32-3ai
Wiley ID 1857644