Chem
J-GLOBAL ID：201707013679331784
Nikkaji number：J3.549.407C
Wewakazole B
ウェワカゾールB
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
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
Molecular formula： C59H72N12O11
Molecular formula furigana： C59-H72-N12-O11
Molecular weight： 1125.298
InChI：
InChI=1S/C59H72N12O11/c1-7-32(2)48-56-66-42(31-81-56)50(73)62-35(5)57(78)71-26-16-23-45(71)59(80)70-25-14-21-43(70)51(74)60-30-46(72)63-40(28-37-17-10-8-11-18-37)39-27-33(3)47(64-39)53(76)61-34(4)55-68-49(36(6)82-55)54(77)65-41(29-38-19-12-9-13-20-38)58(79)69-24-15-22-44(69)52(75)67-48/h8-13,17-20,31-32,34-35,40-41,43-45,48H,7,14-16,21-30H2,1-6H3,(H,60,74)(H,61,76)(H,62,73)(H,63,72)(H,65,77)(H,67,75)/t32-,34-,35-,40-,41-,43-,44-,45-,48-/m0/s1
InChI key：
PKENRUXXEKLIQK-YIPOBRHLSA-N
SMILES：
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@H](C)NC(=O)C2=C(C)CC(=N2)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2
Systematic name (3)：
- (4S,10S,13S,20S,26S,32S,38S,45S)-4,38-ジベンジル-13-[(S)-1-メチルプロピル]-20,41,45,48-テトラメチル-15,47-ジオキサ-3,6,12,19,22,28,34,37,44,49,50,51-ドデカアザヘプタシクロ[44.2.1.114,17.139,42.06,10.022,26.028,32]ヘンペンタコンタン-1(48),14(51),16,39(50),41,46(49)-ヘキサエン-2,5,11,18,21,27,33,36,43-ノナオン
- (4S,11S,17S,20S,27S,33S,39S,45S)-11,45-ジベンジル-20-[(2S)-ブタン-2-イル]-4,7,27,48-テトラメチル-6,22-ジオキサ-3,10,13,19,26,29,35,41,44,49,50,51-ドデカアザヘプタシクロ[44.2.1.15,8.121,24.013,17.029,33.035,39]ヘンペンタコンタ-1(48),5(51),7,21(50),23,46(49)-ヘキサエン-2,9,12,18,25,28,34,40,43-ノナオン
- (4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22-dioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone
- (4S,10S,13S,20S,26S,32S,38S,45S)-4,38-Dibenzyl-13-[(S)-1-methylpropyl]-20,41,45,48-tetramethyl-15,47-dioxa-3,6,12,19,22,28,34,37,44,49,50,51-dodecaazaheptacyclo[44.2.1.114,17.139,42.06,10.022,26.028,32]henpentacontane-1(48),14(51),16,39(50),41,46(49)-hexaene-2,5,11,18,21,27,33,36,43-nonaone
- ウェワカゾールB
- Wewakazole B
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