hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate

• ChemBase编号: 210243
• 分子式: C34H58O2S
• 平均质量: 530.88812
• 单一同位素质量: 530.4157521
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](SC(=O)OCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)OCCCCCC
• InChI: InChI=1S/C34H58O2S/c1-5-7-9-11-12-13-15-26-17-19-30-29-18-16-27-25-28(37-32(35)36-24-14-10-8-6-2)20-22-34(27,4)31(29)21-23-33(26,30)3/h16,26,28-31H,5-15,17-25H2,1-4H3/t26-,28-,29-,30-,31-,33+,34-/m0/s1
• InChIKey: VLMAOZSPUIFNLW-IQKAZFNHSA-N

名称和登记号

名称

• IUPAC标准名: hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate
• IUPAC传统名: hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate

登记号

• PubChem SID: 164266153
• PubChem CID: 16403198

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 11.248514
• LogD (pH = 7.4): 11.248514
• Log P: 11.248514
• 摩尔折射率: 160.9661 cm^3
• 极化性: 64.1186 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds