Chem
J-GLOBAL ID：200907001808080407   Nikkaji number：J1.920.812E

Isovaticanol C

イソバチカノールC
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： C56H42O12
Molecular formula furigana： C56-H42-O12
Molecular weight： 906.940
InChI： InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45+,46+,51-,52+,55-,56-/m0/s1
InChI key： DTAYOOZOCCYGJM-QMELVYFJSA-N
SMILES： Oc1ccc(cc1)[C@@H]1Oc2cc(O)c3[C@H]4[C@H]([C@H]([C@@H](c5ccc(O)cc5)c5c(O)cc6O[C@H]([C@@H](c6c45)c4cc(O)cc(O)c4)c4ccc(O)cc4)c3c2[C@H]1c1cc(O)cc(O)c1)c1ccc(O)cc1
Systematic name  (3)：
  • (12S,14R,15R,17R,18R)-10,11-ジヒドロ-10α,12,14,17-テトラキス(4-ヒドロキシフェニル)-15,18-ビス(3,5-ジヒドロキシフェニル)-2,1:7,6-ビス(エポキシエタノ)-5β,11β-メタノ-5H-ジベンゾ[a,d]シクロヘプテン-4,9-ジオール
  • (1S,4R,5R,11S,12R,15R,16R,22S)-4,15-ビス(3,5-ジヒドロキシフェニル)-5,11,16,22-テトラキス(4-ヒドロキシフェニル)-6,17-ジオキサヘキサシクロ[10.9.1.02,10.03,7.013,21.014,18]ドコサ-2,7,9,13,18,20-ヘキサエン-9,20-ジオール
  • (1S,4R,5R,11S,12R,15R,16R,22S)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2,7,9,13,18,20-hexaene-9,20-diol
Other name (3)：
  • (12S,14R,15R,17R,18R)-10,11-Dihydro-10α,12,14,17-tetrakis(4-hydroxyphenyl)-15,18-bis(3,5-dihydroxyphenyl)-2,1:7,6-bis(epoxyethano)-5β,11β-methano-5H-dibenzo[a,d]cycloheptene-4,9-diol
  • イソバチカノールC
  • Isovaticanol C
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