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

• ChemBase编号: 133697
• 分子式: C43H66N12O12S2
• 平均质量: 1007.18734
• 单一同位素质量: 1006.43645761
• 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)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
• Canonical SMILES: CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CC(C)C)C
• InChI: InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
• InChIKey: XNOPRXBHLZRZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[19-amino-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide
• IUPAC传统名: oxytocin
• 别名: α-Hypophamine; Oxytocin acetate salt hydrate

登记号

• CAS号: 50-56-6(freebase)
• EC号: 200-048-4
• MDL号: MFCD00133730
• PubChem SID: 24898033; 162227974
• PubChem CID: 5771

理论计算性质

• Acid pKa: 9.503691
• 质子受体: 13
• 质子供体: 12
• LogD (pH = 5.5): -6.967106
• LogD (pH = 7.4): -5.3115015
• Log P: -4.997379
• 摩尔折射率: 252.1114 cm^3
• 极化性: 98.93987 Å^3
• 极化表面积: 399.53 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: RS7534000
• 德国WGK号: 3
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, 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 ... OXT(5020)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - O6379

Amino Acid Sequence
Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Stimulates uterine contraction and lactation; increases Na+ excretion; stimulates myometrial GTPase and phospholipase C.