pentyl {[(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: 208010
• 分子式: C33H56O2S
• 平均质量: 516.86154
• 单一同位素质量: 516.40010203
• 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)OCCCCC)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)OCCCCC
• InChI: InChI=1S/C33H56O2S/c1-5-7-9-10-11-12-14-25-16-18-29-28-17-15-26-24-27(36-31(34)35-23-13-8-6-2)19-21-33(26,4)30(28)20-22-32(25,29)3/h15,25,27-30H,5-14,16-24H2,1-4H3/t25-,27-,28-,29-,30-,32+,33-/m0/s1
• InChIKey: UQHHSSJZGSONDE-XISGTKFRSA-N

名称和登记号

名称

• IUPAC标准名: pentyl {[(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: pentyl {[(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: 164263920
• PubChem CID: 16402032

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.803946
• LogD (pH = 7.4): 10.803946
• Log P: 10.803946
• 摩尔折射率: 156.3651 cm^3
• 极化性: 62.273056 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 14
• 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