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Betulin

View entire compound with spectra: 20 NMR, 4 FTIR, 1 Raman, and 6 MS (GC)

Betulin
SpectraBase Compound ID 5uHtg1XGXGD
InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N
Mol Weight 442.7 g/mol
Molecular Formula C30H50O2
Exact Mass 442.381081 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5qXjOR8dZr
Name Lup-20(29)-ene-3,28-diol, (3.beta.)-
CAS Registry Number 473-98-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H50O2
InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N
Molecular Weight 442.728 g/mol
SMILES O[C@]1(CC[C@@]2([C@@]3([C@]([C@@]4(CC[C@@]5(CO)CC[C@]([C@@]5([C@]4(CC3)[H])[H])(C(=C)C)[H])C)(CC[C@]2(C1(C)C)[H])C)[H])C)[H]
SPLASH splash10-00kf-9000000000-2972d78d373691464d0e
Source of Spectrum MZ-34-3932-2
Synonyms LUP-20(29)-ENE-3,28-DIOL (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-methylol-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (3.beta.)-LUP-20(29)-ENE-3,28-DIOL 3aH-Cyclopenta[a]chrysene, lup-20(29)-ene-3,28-diol deriv. Betulin Betuline Betulinol Betulol LUP-20(29)-ENE-3,28-DIOL, (3BETA)- Lup-20(29)-ene-3.beta.,28-diol LUP-20(29)-ENE-3BETA,28-DIOL Lup-20(30)-ene-3.beta.,28-diol LUP-20(30)-ENE-3BETA,28-DIOL Trochol AI3-62999 EINECS 207-475-5 NSC 4644
Wiley ID 1582701