(2S)-2-[(1R,2S,5S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 154394
• 分子式: C26H43NO2
• 平均质量: 401.62512
• 单一同位素质量: 401.32937962
• SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1C2=CC[C@@H]2[C@@]1(CC[C@@H](C2)O)C)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C26H43NO2/c1-16(2)15-27-24(29)17(3)21-8-9-22-20-7-6-18-14-19(28)10-12-25(18,4)23(20)11-13-26(21,22)5/h7,16-19,21-23,28H,6,8-15H2,1-5H3,(H,27,29)/t17-,18-,19-,21+,22-,23-,25-,26+/m0/s1
• InChIKey: HUMXZYXRXDDZOG-LFZVSNMSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1R,2S,5S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: (2S)-2-[(1R,2S,5S,7S,11R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]-N-(2-methylpropyl)propanamide
• 别名: (3S,20S)-20-N-(2-Methylpropyl)carbamoylpregn-7-en-3β-ol; (3S,20S)-3β-Hydroxy-N-(2-methylpropyl)-7-pregnene-20-carboxamide; Lathosterol Oxidase Inhibitor; Lathosterolamide MGI-39

登记号

• CAS号: 1058719-76-8
• MDL号: MFCD12912383
• PubChem SID: 162248533
• PubChem CID: 24801250

理论计算性质

• Acid pKa: 16.121258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6442976
• LogD (pH = 7.4): 4.6443567
• Log P: 4.644357
• 摩尔折射率: 119.8183 cm^3
• 极化性: 47.295906 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-50
• 安全公开号: 61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC)
• 产品质量级别: ELITE
• Empirical Formula (Hill Notation): C26H43NO2

详细说明

Sigma Aldrich - 42129

Biochem/physiol Actions
Lathosterolamide MGI-39 is an inhibitor of lathosterol oxidase which converts 5-α-cholest-7-en-3-β-ol to cholesta-5,7-dien-3β-ol. 1