(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide; acetic acid

• ChemBase编号: 154183
• 分子式: C61H88N18O16
• 平均质量: 1329.46242
• 单一同位素质量: 1328.66256883
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1.CC(=O)O
• Canonical SMILES: CC(=O)O.OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)CCCNC(=N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1nc[nH]c1
• InChI: InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)/t38-,39-,40-,41-,42-,43-,44-,45+,46-;/m0./s1
• InChIKey: IKDXDQDKCZPQSZ-JHYYTBFNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide; acetic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide; acetic acid
• 别名: [D-Ser(tBu)6,Azagly10]-LHRH acetate salt; Goserelin acetate

登记号

• CAS号: 145781-92-6
• MDL号: MFCD01747329
• PubChem SID: 162248322
• PubChem CID: 16052011

理论计算性质

• Acid pKa: 9.299228
• 质子受体: 18
• 质子供体: 18
• LogD (pH = 5.5): -7.205558
• LogD (pH = 7.4): -6.073019
• Log P: -4.813227
• 摩尔折射率: 335.5659 cm^3
• 极化性: 127.06917 Å^3
• 极化表面积: 493.39 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL, clear, colorless
• 外观: white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... GNRH1(2796), GNRHR(2798)mouse ... GNRH1(14714), GNRHR(14715)rat ... GNRH1(25194), GNRHR(81668)

产品相关信息

• 纯度: ≥99% (HPLC)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C59H84N18O14

详细说明

Sigma Aldrich - G4919

Amino Acid Sequence
Glp-His-Trp-Ser-Tyr-Ser(tBu)-Leu-Arg-Pro-azaGly-NH2
Biochem/physiol Actions
Goserelin is a synthetic analog of LHRH (leutinizing hormone releasing hormone). Goserelin is a LHRH agonist It is used in prostate cancer and breast cancer therapies and also in the treatment of endometriosis.