Chem
J-GLOBAL ID：201507009575163497   Nikkaji number：J3.435.387E

MBJ-0005

(23Z)-24-カルボキシ-2β,3β,5α,9α-テトラヒドロキシエルゴスタン-7,22-ジエン-6-オン
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： C29H44O7
Molecular formula furigana： C29-H44-O7
Molecular weight： 504.664
InChI： InChI=1S/C29H44O7/c1-16(2)25(4,24(33)34)10-9-17(3)18-7-8-19-20-13-23(32)29(36)15-22(31)21(30)14-27(29,6)28(20,35)12-11-26(18,19)5/h9-10,13,16-19,21-22,30-31,35-36H,7-8,11-12,14-15H2,1-6H3,(H,33,34)/b10-9-/t17-,18-,19+,21+,22-,25-,26-,27-,28-,29+/m1/s1
InChI key： MVWUGGVFBFBWIX-NCLNIPAESA-N
SMILES： CC(C)[C@@](C)(/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)O
Systematic name  (3)：
  • (23Z)-24-カルボキシ-2β,3β,5α,9α-テトラヒドロキシエルゴスタン-7,22-ジエン-6-オン
  • (2S,3Z,5R)-5-[(1R,3aR,5aR,7R,8S,9aR,9bR,11aR)-5a,7,8,9b-テトラヒドロキシ-9a,11a-ジメチル-5-オキソ-1H,2H,3H,3aH,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-1-イル]-2-メチル-2-(プロパン-2-イル)ヘキサ-3-エン酸
  • (2S,3Z,5R)-5-[(1R,3aR,5aR,7R,8S,9aR,9bR,11aR)-5a,7,8,9b-tetrahydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methyl-2-(propan-2-yl)hex-3-enoic acid
Other name (2)：
  • (23Z)-24-Carboxy-2β,3β,5α,9α-tetrahydroxyergostane-7,22-diene-6-one
  • MBJ-0005
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