Chem
J-GLOBAL ID:200907024749932488   Nikkaji number:J380.297C

Helvecardin B

ヘルベカルジン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: C84H93Cl2N9O31
Molecular formula furigana: C84-H93-CL2-N9-O31
Molecular weight: 1795.600
InChI: InChI=1S/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31-,32-,46+,47+,54+,55-,56-,58+,59+,60-,61+,62?,63+,64-,65-,66-,67-,68+,69+,70+,71-,72+,74+,75+,83-,84-/m0/s1
InChI key: MVUXVKWQCKGLNW-LOVDLECJSA-N
SMILES: CN[C@@H](C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@@H](N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)c1ccc(O)c(Cl)c1)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@H](NC5=O)C(=O)O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1)cc2)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)cc1
Systematic name  (3):
  • 49-クロロ-7-O-デ(α-D-マンノピラノシル)-2′′′′′-O-メチルアボパルシンα
  • (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5R,6S)-4-アミノ-5-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4R,5R,6S)-4-アミノ-5-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-49-クロロ-22-(3-クロロ-4-ヒドロキシフェニル)-19-[(2R)-2-(4-{[(2S,3R,4R,5R,6S)-4,5-ジヒドロキシ-3-メトキシ-6-メチルオキサン-2-イル]オキシ}フェニル)-2-(メチルアミノ)アセトアミド]-18,32,35,37-テトラヒドロキシ-20,23,26,42,44-ペンタオキソ-7,13-ジオキサ-21,24,27,41,43-ペンタアザオクタシクロ[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]ペンタコンタ-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-ペンタデカエン-40-カルボン酸
  • (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[(2R)-2-(4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
Other name (3):
  • ヘルベカルジンB
  • Helvecardin B
  • 49-Chloro-7-O-de(α-D-mannopyranosyl)-2′′′′′-O-methylavoparcin α
CAS registry number: 119979-34-9
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