Chem
J-GLOBAL ID：200907001766120136   Nikkaji number：J1.840.900C

Betulin 3-palmitate

ベツリン3-パルミタート
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C46H80O3
Molecular formula furigana： C46-H80-O3
Molecular weight： 681.143
InChI： InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1
InChI key： NAXJLYBHSMUSAV-JGYMROJHSA-N
SMILES： CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(CO)CC[C@@]32C)C(=C)C)C1(C)C
Systematic name  (3)：
  • 5α-ルパ-20(29)-エン-3β,28-ジオール3-パルミタート
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(ヒドロキシメチル)-5a,5b,8,8,11a-ペンタメチル-1-(プロパ-1-エン-2-イル)-イコサヒドロ-1H-シクロペンタ[a]クリセン-9-イル ヘキサデカノアート
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl hexadecanoate
Other name (3)：
  • 5α-Lupa-20(29)-ene-3β,28-diol 3-palmitate
  • ベツリン3-パルミタート
  • Betulin 3-palmitate
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