Chem
J-GLOBAL ID：200907076416816740   Nikkaji number：J1.084.312J

Xanthobaccin A

キサントバクシンA
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： C29H37N2NaO6
Molecular formula furigana： C29-H37-N2-NA-O6
Molecular weight： 532.613
InChI： InChI=1S/C29H38N2O6.Na/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2;/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37);/q;+1/p-1/b6-4-,8-7+,26-20?;/t14-,15-,16-,17+,18+,19+,21?,24+,25+,27?;/m0./s1
InChI key： RSZIUDWUYCWLSL-GTTNOXLHSA-M
SMILES： CC[C@H]1C[C@@H]2C[C@H]3[C@@H]([C@@H]2[C@H]1C)C(=O)C[C@@H]1/C=C/C(=C2C(=O)NC(C(O)CCNC(=O)/C=C\C[C@@H]31)C2=O)O[Na]
Systematic name  (3)：
  • (10E,12R,15S,16S,17S,18S,20R,22R,23R,25Z)-4-ヒドロキシ-9-(ソジオオキシ)-17-メチル-18-エチル-5,8-メタノ-12,23:15,22:16,20-トリスシクロ-1,6-ジアザシクロヘプタコサン-8,10,25-トリエン-7,14,27,28-テトラオン
  • (3E,5R,8S,9S,10S,11S,13R,15R,16R,18Z)-11-エチル-24-ヒドロキシ-10-メチル-2-(ソジオオキシ)-21,26-ジアザペンタシクロ[23.2.1.05,16.08,15.09,13]オクタコサ-1,3,18-トリエン-7,20,27,28-テトラオン
  • (3E,5R,8S,9S,10S,11S,13R,15R,16R,18Z)-11-ethyl-24-hydroxy-10-methyl-2-(sodiooxy)-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-7,20,27,28-tetrone
Other name (4)：
  • キサントバッシンA
  • Xanthobaccin A
  • キサントバクシンA
  • (10E,12R,15S,16S,17S,18S,20R,22R,23R,25Z)-4-Hydroxy-9-(sodiooxy)-17-methyl-18-ethyl-5,8-methano-12,23:15,22:16,20-triscyclo-1,6-diazacycloheptacosane-8,10,25-triene-7,14,27,28-tetraone
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