Chem
J-GLOBAL ID:200907075431857359   Nikkaji number:J1.342.654F

17-[5-(3-Oxo-17-hydroxyandrosta-4-ene-17α-yl)-4-pentynylamino]-17-demethoxygeldanamycin

17-[5-(3-オキソ-17-ヒドロキシアンドロスタ-4-エン-17α-イル)-4-ペンチニルアミノ]-17-デメトキシゲルダナマイシン
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: C52H71N3O10
Molecular formula furigana: C52-H71-N3-O10
Molecular weight: 898.151
InChI: InChI=1S/C52H71N3O10/c1-30-25-37-44(54-24-11-9-10-20-52(62)23-19-39-36-16-15-34-28-35(56)17-21-50(34,5)38(36)18-22-51(39,52)6)41(57)29-40(46(37)59)55-48(60)31(2)13-12-14-42(63-7)47(65-49(53)61)33(4)27-32(3)45(58)43(26-30)64-8/h12-14,27-30,32,36,38-39,42-43,45,47,54,58,62H,9,11,15-19,21-26H2,1-8H3,(H2,53,61)(H,55,60)/b14-12-,31-13+,33-27+/t30-,32+,36-,38+,39+,42?,43+,45-,47+,50+,51+,52+/m1/s1
InChI key: FVBOLPBOOVFMDS-CTWPYIMSSA-N
SMILES: CO[C@H]1C[C@H](C)CC2=C(NCCCC#C[C@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)C(=O)C=C(NC(=O)/C(=C/C=C\C(OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O
Systematic name  (3):
  • 17-[5-(3-オキソ-17-ヒドロキシアンドロスタ-4-エン-17α-イル)-4-ペンチニルアミノ]-17-デメトキシゲルダナマイシン
  • (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-({5-[(1S,3aS,3bR,9aR,9bS,11aS)-1-ヒドロキシ-9a,11a-ジメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタ-4-イン-1-イル}アミノ)-13-ヒドロキシ-8,14-ジメトキシ-4,10,12,16-テトラメチル-3,20,22-トリオキソ-2-アザビシクロ[16.3.1]ドコサ-1(21),4,6,10,18-ペンタエン-9-イル カルバマート
  • (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-({5-[(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pent-4-yn-1-yl}amino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Other name (1):
  • 17-[5-(3-Oxo-17-hydroxyandrosta-4-ene-17α-yl)-4-pentynylamino]-17-demethoxygeldanamycin
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