2-(2-{[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide

• ChemBase编号: 131214
• 分子式: C39H61N11O12S2
• 平均质量: 940.09814
• 单一同位素质量: 939.39425845
• SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O
• Canonical SMILES: CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)C(O)C)CC(=O)N)C(=O)NCC(=O)NC(C(=O)NCC(=O)N)CC(C)C)C
• InChI: InChI=1S/C39H61N11O12S2/c1-6-19(4)31-38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54)17-64-63-16-23(40)33(56)46-25(37(60)49-31)12-21-7-9-22(52)10-8-21/h7-10,18-20,23-27,31-32,51-52H,6,11-17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)
• InChIKey: XQAKKLKDUOWUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide
• IUPAC传统名: 2-(2-{[19-amino-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide
• 别名: [Thr4, Gly7]-Oxytocin

登记号

• CAS号: 60786-59-6
• MDL号: MFCD00076735
• PubChem SID: 24898034; 162225492
• PubChem CID: 3563639

理论计算性质

• Acid pKa: 9.502551
• 质子受体: 13
• 质子供体: 13
• LogD (pH = 5.5): -7.2787747
• LogD (pH = 7.4): -5.62318
• Log P: -5.30936
• 摩尔折射率: 233.2783 cm^3
• 极化性: 91.72411 Å^3
• 极化表面积: 385.46 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H332
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - O6380

Amino Acid Sequence
Cys-Tyr-Ile-Thr-Asn-Cys-Gly-Leu-Gly-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Neuropeptide synthesized in the hypothalamus and involved in the control of lactation and parturition; selective ligand for central and peripheral oxytocin receptors.