(1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

• ChemBase编号: 209268
• 分子式: C29H48BrClO
• 平均质量: 528.04782
• 单一同位素质量: 526.25770584
• SMILES: [C@@]12([C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CC[C@@H](C(C)C)CC)C)(CC3)C)CC1=O)(CC[C@@H](C2)Cl)C)Br
• Canonical SMILES: CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)Cl)Br)C
• InChI: InChI=1S/C29H48BrClO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(32)29(30)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
• InChIKey: IEJKMUZABMNWPG-DYWRDPKLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one
• IUPAC传统名: (1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one

登记号

• PubChem SID: 164265178
• PubChem CID: 16402690

理论计算性质

• Acid pKa: 19.343704
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.401265
• LogD (pH = 7.4): 9.401265
• Log P: 9.401265
• 摩尔折射率: 140.0253 cm^3
• 极化性: 55.695095 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds