Chem
J-GLOBAL ID：200907075944807195   Nikkaji number：J881.422H

WAP-8294A2

シクロ[Gly-N-メチル-D-Phe-Leu-D-Orn-Glu-D-Asn-D-Trp-D-Orn-N-メチル-Val-[(R)-3-ヒドロキシ*-7-メチルオクタノイル]-Ser-[(3R)-3-ヒドロキシ-D-Asn-]-Ser-]
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： C73H111N17O21
Molecular formula furigana： C73-H111-N17-O21
Molecular weight： 1562.789
InChI： InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97)/t43?,46?,47?,48-,49+,50?,51-,52?,53?,54?,59-,60?,61-/m1/s1
InChI key： LEKBQPKGXGFBAN-WDCVBJHVSA-N
SMILES： CC(C)CCCC1CC(=O)NC(CO)C(=O)N[C@H]([C@@H](O)C(=O)N)C(=O)NC(CO)C(=O)NCC(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CC(=O)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)C(C(C)C)C(=O)O1
Systematic name  (5)：
  • シクロ[Gly-N-メチル-D-Phe-Leu-D-Orn-Glu-D-Asn-D-Trp-D-Orn-N-メチル-Val-[(R)-3-ヒドロキシ*-7-メチルオクタノイル]-Ser-[(3R)-3-ヒドロキシ-D-Asn-]-Ser-]
  • (2R,6S,9R,12S,18R,21S,24R,27S,30R,33R,36R,39S)-24,36-ビス(3-アミノプロピル)-9-[(R)-2-アミノ-2-オキソ-1-ヒドロキシエチル]-30-(2-アミノ-2-オキソエチル)-18-ベンジル-6,12-ビス(ヒドロキシメチル)-27-(3-ヒドロキシ-3-オキソプロピル)-33-(1H-インドール-3-イルメチル)-21-イソブチル-39-イソプロピル-17,38-ジメチル-2-(4-メチルペンチル)-5,8,11,14,17,20,23,26,29,32,35,38-ドデカアザ-1-オキサシクロテトラコンタン-4,7,10,13,16,19,22,25,28,31,34,37,40-トリデカオン
  • シクロ[L-Ser-Gly-N-メチル-D-Phe-L-Leu-D-Orn-L-Glu-D-Asn-D-Trp-D-Orn-N-メチル-L-Val-[(3R)-3-ヒドロキシ*-7-メチルオクタノイル-]-L-Ser-[(3R)-3-ヒドロキシ-D-Asn-]-]
  • 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-6,18-ビス(3-アミノプロピル)-24-ベンジル-33-[(R)-カルバモイル(ヒドロキシ)メチル]-12-(カルバモイルメチル)-30,36-ビス(ヒドロキシメチル)-9-[(1H-インドール-3-イル)メチル]-4,25-ジメチル-40-(4-メチルペンチル)-21-(2-メチルプロピル)-2,5,8,11,14,17,20,23,26,29,32,35,38-トリデカオキソ-3-(プロパン-2-イル)-1-オキサ-4,7,10,13,16,19,22,25,28,31,34,37-ドデカアザシクロテトラコンタン-15-イル]プロパン酸
  • 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(R)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid
Other name (4)：
  • Cyclo[Gly-N-methyl-D-Phe-Leu-D-Orn-Glu-D-Asn-D-Trp-D-Orn-N-methyl-Val-[(R)-3-hydroxy*-7-methyloctanoyl]-Ser-[(3R)-3-hydroxy-D-Asn-]-Ser-]
  • WAP-8294A2
  • (2R,6S,9R,12S,18R,21S,24R,27S,30R,33R,36R,39S)-24,36-Bis(3-aminopropyl)-9-[(R)-2-amino-2-oxo-1-hydroxyethyl]-30-(2-amino-2-oxoethyl)-18-benzyl-6,12-bis(hydroxymethyl)-27-(3-hydroxy-3-oxopropyl)-33-(1H-indole-3-ylmethyl)-21-isobutyl-39-isopropyl-17,38-dimethyl-2-(4-methylpentyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaaza-1-oxacyclotetracontane-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaone
  • Cyclo[L-Ser-Gly-N-methyl-D-Phe-L-Leu-D-Orn-L-Glu-D-Asn-D-Trp-D-Orn-N-methyl-L-Val-[(3R)-3-hydroxy*-7-methyloctanoyl-]-L-Ser-[(3R)-3-hydroxy-D-Asn-]-]
CAS registry number： 169148-84-9
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