(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-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase编号: 184643
• 分子式: C42H58O5
• 平均质量: 642.90692
• 单一同位素质量: 642.42842496
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)CC(OC(=O)COc1cc3oc(=O)c4c(c3cc1)CCC4)CC2)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C)C
• InChI: InChI=1S/C42H58O5/c1-26(2)8-6-9-27(3)28-12-17-36-35-15-13-29-22-31(18-21-42(29,5)37(35)19-20-41(36,4)24-28)46-39(43)25-45-30-14-16-33-32-10-7-11-34(32)40(44)47-38(33)23-30/h13-14,16,23,26-28,31,35-37H,6-12,15,17-22,24-25H2,1-5H3/t27?,28?,31?,35?,36?,37?,41-,42+/m1/s1
• InChIKey: VIKYFKUAEOHRLU-OEAJQCBRSA-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-({4-oxo-1H,2H,3H,4H-cyclopenta[c]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-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164240553
• PubChem CID: 16396041

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.001389
• LogD (pH = 7.4): 10.001389
• Log P: 10.001389
• 摩尔折射率: 187.2596 cm^3
• 极化性: 74.03462 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 10
• 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