Chem
J-GLOBAL ID：200907063082565363   Nikkaji number：J55.636J

Melianin B

メリアニンB
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： C41H58O9
Molecular formula furigana： C41-H58-O9
Molecular weight： 694.906
InChI： InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26-,27+,28?,30+,31+,32-,33?,34+,35?,39+,40+,41-/m1/s1
InChI key： LCWARTZNQSKAAQ-JHTQHWETSA-N
SMILES： CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]2CC(OC(=O)C)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)[C@H]3COC(C)(C)C(O)C(O)C3)[C@@]12C
Systematic name  (3)：
  • (13α,17α,20S)-21,25-エポキシ-4,4,8-トリメチル-5α-コレスタ-14-エン-1α,3α,7,23,24-ペンタオール1,7-ジアセタート3-ベンゾアート
  • (1S,3bR,5aS,7R,9S,9aS,9bR,11aS)-4,9-ビス(アセチルオキシ)-1-[(3S)-5,6-ジヒドロキシ-7,7-ジメチルオキセパン-3-イル]-3b,6,6,9a,11a-ペンタメチル-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル ベンゾアート
  • (1S,3bR,5aS,7R,9S,9aS,9bR,11aS)-4,9-bis(acetyloxy)-1-[(3S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate
Other name (3)：
  • メリアニンB
  • Melianin B
  • (13α,17α,20S)-21,25-Epoxy-4,4,8-trimethyl-5α-cholest-14-ene-1α,3α,7,23,24-pentol 1,7-diacetate 3-benzoate
CAS registry number： 57589-60-3
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