(4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 183739
• 分子式: C45H57ClO5
• 平均质量: 713.38408
• 单一同位素质量: 712.3894526
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)CC(OC(=O)COc1cc3c(c(cc(=O)o3)c3ccccc3)cc1Cl)CC2)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C)C
• InChI: InChI=1S/C45H57ClO5/c1-28(2)10-9-11-29(3)31-14-17-37-34-16-15-32-22-33(18-21-45(32,5)38(34)19-20-44(37,4)26-31)50-43(48)27-49-41-25-40-36(23-39(41)46)35(24-42(47)51-40)30-12-7-6-8-13-30/h6-8,12-13,15,23-25,28-29,31,33-34,37-38H,9-11,14,16-22,26-27H2,1-5H3/t29?,31?,33?,34?,37?,38?,44-,45+/m1/s1
• InChIKey: XTMLICIYPNABCR-ATIZZTFBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl 2-[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164239649
• PubChem CID: 16395782

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 11.3628435
• LogD (pH = 7.4): 11.3628435
• Log P: 11.3628435
• 摩尔折射率: 214.1792 cm^3
• 极化性: 80.70164 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 11
• 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