Chem
J-GLOBAL ID:201307008985377476   Nikkaji number:J3.134.603G

Tabulalin I

タブラリンI
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: C37H46O19
Molecular formula furigana: C37-H46-O19
Molecular weight: 794.756
InChI: InChI=1S/C37H46O19/c1-15(38)51-23(28(44)49-9)24-31(6)14-34(45)33(24,8)37(48)27(53-17(3)40)26(52-16(2)39)32(7)21(12-22(43)56-25(32)20-10-11-50-13-20)35(37,46)30(55-19(5)42)36(34,47)29(31)54-18(4)41/h10-11,13,21,23-27,29-30,45-48H,12,14H2,1-9H3/t21-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33-,34-,35-,36+,37+/m1/s1
InChI key: DSBPXHZEJMQVBP-POYVNJFJSA-N
SMILES: COC(=O)[C@H](OC(=O)C)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(=O)C)[C@@H](OC(=O)C)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2(O)[C@]13C
Systematic name  (3):
  • (αR,4S,11bβ,12S)-α,5β,6β,10α,11β-ペンタアセトキシ-2-オキソ-4β-(3-フラニル)-4aβ,7,9-トリメチル-6aβ,7aβ,10aβ,11aβ-テトラヒドロキシ-7α,9α-メタノヘキサデカヒドロ-3-オキサ-3H-シクロペンタ[b]フェナントレン-12-酢酸メチル
  • メチル (2R)-2-(アセチルオキシ)-2-[(1R,2R,3R,4R,5R,6S,10R,11R,12S,13S,14S,15R,17R,18S)-3,4,12,14-テトラキス(アセチルオキシ)-6-(フラン-3-イル)-2,11,13,17-テトラヒドロキシ-1,5,15-トリメチル-8-オキソ-7-オキサペンタシクロ[13.2.1.02,11.05,10.013,17]オクタデカン-18-イル]アセタート
  • methyl (2R)-2-(acetyloxy)-2-[(1R,2R,3R,4R,5R,6S,10R,11R,12S,13S,14S,15R,17R,18S)-3,4,12,14-tetrakis(acetyloxy)-6-(furan-3-yl)-2,11,13,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
Other name (3):
  • (αR,4S,11bβ,12S)-α,5β,6β,10α,11β-Pentaacetoxy-2-oxo-4β-(3-furanyl)-4aβ,7,9-trimethyl-6aβ,7aβ,10aβ,11aβ-tetrahydroxy-7α,9α-methanohexadecahydro-3-oxa-3H-cyclopenta[b]phenanthrene-12-acetic acid methyl ester
  • タブラリンI
  • Tabulalin I
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