Chem
J-GLOBAL ID:200907016606320993   Nikkaji number:J1.124.846B

N4-Methyl-Z-D-Asn-L-Asn-[1-[(S)-cyclopropyl(tert-butoxycarbonylamino)methyl]-2-[1,7β,10β-trihydroxy-2α-(benzoyloxy)-4-acetoxy-9-oxo-5β,20-epoxytaxa-11-ene-13α-yloxy]-2-oxoethyl]OH

N4-メチル-Z-D-Asn-L-Asn-[1-[(S)-シクロプロピル(tert-ブトキシカルボニルアミノ)メチル]-2-[1,7β,10β-トリヒドロキシ-2α-(ベンゾイルオキシ)-4-アセトキシ-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イルオキシ]-2-オキソエチル]OH
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: C57H73N5O20
Molecular formula furigana: C57-H73-N5-O20
Molecular weight: 1148.226
InChI: InChI=1S/C57H73N5O20/c1-28-35(25-57(75)46(80-48(70)32-18-14-11-15-19-32)44-55(8,45(68)42(67)40(28)54(57,6)7)36(64)24-37-56(44,27-77-37)81-29(2)63)78-50(72)43(41(31-20-21-31)62-52(74)82-53(3,4)5)79-49(71)34(22-38(58)65)60-47(69)33(23-39(66)59-9)61-51(73)76-26-30-16-12-10-13-17-30/h10-19,31,33-37,41-44,46,64,67,75H,20-27H2,1-9H3,(H2,58,65)(H,59,66)(H,60,69)(H,61,73)(H,62,74)/t33-,34+,35+,36+,37-,41+,42-,43?,44+,46+,55-,56+,57-/m1/s1
InChI key: VHABOZOUZXRMHB-DNJLDJSNSA-N
SMILES: CNC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)OC([C@@H](NC(=O)OC(C)(C)C)C1CC1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C
Systematic name  (3):
  • N4-メチル-Z-D-Asn-L-Asn-[1-[(S)-シクロプロピル(tert-ブトキシカルボニルアミノ)メチル]-2-[1,7β,10β-トリヒドロキシ-2α-(ベンゾイルオキシ)-4-アセトキシ-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イルオキシ]-2-オキソエチル]OH
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(アセチルオキシ)-15-{[(3S)-2-{[(2S)-2-[(2R)-2-{[(ベンジルオキシ)カルボニル]アミノ}-3-(メチルカルバモイル)プロパンアミド]-3-カルバモイルプロパノイル]オキシ}-3-{[(tert-ブトキシ)カルボニル]アミノ}-3-シクロプロピルプロパノイル]オキシ}-1,9,12-トリヒドロキシ-10,14,17,17-テトラメチル-11-オキソ-6-オキサテトラシクロ[11.3.1.03,10.04,7]ヘプタデカ-13-エン-2-イル ベンゾアート
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(3S)-2-{[(2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(methylcarbamoyl)propanamido]-3-carbamoylpropanoyl]oxy}-3-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Other name (1):
  • N4-Methyl-Z-D-Asn-L-Asn-[1-[(S)-cyclopropyl(tert-butoxycarbonylamino)methyl]-2-[1,7β,10β-trihydroxy-2α-(benzoyloxy)-4-acetoxy-9-oxo-5β,20-epoxytaxa-11-ene-13α-yloxy]-2-oxoethyl]OH
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