(10S,13S)-13-(hydroxymethyl)-9-methyl-2-octyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

• ChemBase编号: 156739
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: CCCCCCCCc1c2c3c([nH]1)cccc3N([C@H](C(=O)N[C@@H](C2)CO)C(C)C)C
• Canonical SMILES: CCCCCCCCc1[nH]c2c3c1C[C@@H](CO)NC(=O)[C@@H](N(c3ccc2)C)C(C)C
• InChI: InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-12-20-19-15-18(16-29)26-25(30)24(17(2)3)28(4)22-14-11-13-21(27-20)23(19)22/h11,13-14,17-18,24,27,29H,5-10,12,15-16H2,1-4H3,(H,26,30)/t18-,24-/m0/s1
• InChIKey: VLJISOQUPIAQHH-UUOWRZLLSA-N

名称和登记号

名称

• IUPAC标准名: (10S,13S)-13-(hydroxymethyl)-9-methyl-2-octyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^4,^1^5]pentadeca-1,4,6,8(15)-tetraen-11-one
• IUPAC传统名: (10S,13S)-13-(hydroxymethyl)-10-isopropyl-9-methyl-2-octyl-3,9,12-triazatricyclo[6.6.1.0^4,^1^5]pentadeca-1,4,6,8(15)-tetraen-11-one
• 别名: (-)-7-Octylindolactam V

登记号

• CAS号: 109346-66-9
• MDL号: MFCD00135799
• Beilstein号: 4765509
• PubChem SID: 24886783; 162250876
• PubChem CID: 45934410

理论计算性质

• Acid pKa: 13.134158
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.3300767
• LogD (pH = 7.4): 5.330076
• Log P: 5.330077
• 摩尔折射率: 124.4179 cm^3
• 极化性: 49.015873 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: mouse ... Prkcd(18753)rat ... IGHV3-33(28434)

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C25H39N3O2

详细说明

Sigma Aldrich - 75077

Analysis Note
NMR-spectrum: 3 impurity peaks
Other Notes
Synthetic analog of teleocidin A1, a tumor promoter in nanomolar conc.1