(1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-4,6-dien-8-one

• ChemBase编号: 192095
• 分子式: C29H46O
• 平均质量: 410.67494
• 单一同位素质量: 410.35486609
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC=CC4)C(=O)C3)C)CC2)CC[C@@H]1[C@@H](CCC(C(C)C)CC)C)C
• Canonical SMILES: CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC=CC[C@]12C)C
• InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-22-18-27(30)26-10-8-9-16-28(26,5)25(22)15-17-29(23,24)6/h8-10,19-25H,7,11-18H2,1-6H3/t20-,21?,22+,23-,24+,25+,28-,29-/m1/s1
• InChIKey: FPWGOQQIWJWEEO-GVYYWOKYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,6-dien-8-one
• IUPAC传统名: (1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,6-dien-8-one

登记号

• PubChem SID: 164248005
• PubChem CID: 16397787

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.20199
• LogD (pH = 7.4): 8.20199
• Log P: 8.20199
• 摩尔折射率: 129.9064 cm^3
• 极化性: 50.885418 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