(4R,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid

• ChemBase编号: 156469
• 分子式: C76H104N18O19S2
• 平均质量: 1637.87816
• 单一同位素质量: 1636.7166552
• SMILES: C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccccc1)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)Cc1ccccc1)O
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H](CSSC[C@@H](NC(=O)C(CO)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)[C@H](O)C)[C@H](O)C)C(=O)O)NC(=O)CNC(=O)[C@@H](N)C
• InChI: InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57?,58-,59-,62-,63-/m0/s1
• InChIKey: NHXLMOGPVYXJNR-FQSIDJEASA-N

名称和登记号

名称

• IUPAC标准名: (4R,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• IUPAC传统名: (4R,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• 别名: 促生长素释放抑制因子; 生长抑素-14; 生长激素释放抑制因子; 生长抑素; SRIF; Growth hormone release inhibiting factor; Somatostatin-14; Somatotropin release inhibiting factor; Somatostatin

登记号

• CAS号: 38916-34-6
• EC号: 254-186-5
• MDL号: MFCD00076762
• Beilstein号: 6436064
• PubChem SID: 24888361; 162250607
• PubChem CID: 71308696

理论计算性质

• Acid pKa: 2.8840423
• 质子受体: 22
• 质子供体: 22
• LogD (pH = 5.5): -13.368184
• LogD (pH = 7.4): -11.055386
• Log P: -8.234492
• 摩尔折射率: 420.26 cm^3
• 极化性: 165.9829 Å^3
• 极化表面积: 613.23 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: WF8751700
• 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 ... SSTR1(6751), SSTR2(6752), SSTR3(6753), SSTR4(6754), SSTR5(6755)

产品相关信息

• 纯度: ≥97.0% (HPLC)
• 级别: PeptiSelect
• Empirical Formula (Hill Notation): C76H104N18O19S2

详细说明

Sigma Aldrich - 85480

Amino Acid Sequence
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys
Other Notes
Reviews1,2