(1S,4S,7Z,16E,21R)-7-ethylidene-21-(propan-2-yl)-4-[(2H7)propan-2-yl](4-2H)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

• ChemBase编号: 177530
• 分子式: C24H36N4O6S2
• 平均质量: 540.69584
• 单一同位素质量: 540.20762689
• SMILES: C12C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)O[C@H](/C=C/CCSSC1)CC(=O)N[C@H](C(C)C)C(=O)N2)C(C)C
• Canonical SMILES: C/C=C/1\NC(=O)C2CSSCC/C=C/[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)CC(=O)N[C@@H](C(=O)N2)C(C)C
• InChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17?,19-,20+/m1/s1
• InChIKey: OHRURASPPZQGQM-KXOYPWAYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,7Z,16E,21R)-7-ethylidene-21-(propan-2-yl)-4-[(^2H₇)propan-2-yl](4-^2H)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• IUPAC传统名: (1S,4S,7Z,16E,21R)-7-ethylidene-21-isopropyl-4-[(^2H₇)propan-2-yl](4-^2H)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• 别名: Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl]-d8 Cyclic (35)-Disulfide; [S-(E)]-N-(3-Hydroxy-7-mercapto-1-oxo-4-heptenyl)-D-valyl-D-cysteinyl-(Z)-2,3-didehydro-2-aminobutanoyl-L-valine (4-1)-Lactone-d8 Cyclic (12)-Disulfide; Antibiotic FR 901228-d8; Chromadax-d8; FK 228-d8; FR 901228-d8; NSC 630176-d8; Romidepsin-d8

登记号

• PubChem SID: 164233440
• PubChem CID: 71752075

理论计算性质

• 摩尔折射率: 142.0856 cm^3
• 极化性: 54.85299 Å^3
• 极化表面积: 142.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 10.671198
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0779283
• LogD (pH = 7.4): 1.0777451
• Log P: 1.0779514

详细说明

Toronto Research Chemicals - R425062

Labelled Romidepsin (R425060). Romidepsin is a histone deacetylase inhibitor that can alter chromatin structure and gene transcription leading to multiple changes in cellular protein production. This may result in cell cycle arrest and tumor growth inhibi

参考文献

• Ueda, H., et al.: J. Antibiot., 47, 301 (1994)
• Weidle, U., et al.: Anticancer Res., 20, 1471 (1994)
• Kitazono, M., et al.: Cancer Res., 61, 6328 (1994)
• Sandor, V., et al.: Clin. Cancer Res., 8, 718 (1994)