(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-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate

• ChemBase编号: 183018
• 分子式: C43H56O5
• 平均质量: 652.90174
• 单一同位素质量: 652.41277489
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)CC(OC(=O)COc1cc3oc(=O)c4c(c3cc1)cccc4)CC2)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1)C)C
• InChI: InChI=1S/C43H56O5/c1-27(2)9-8-10-28(3)29-13-18-37-36-16-14-30-23-32(19-22-43(30,5)38(36)20-21-42(37,4)25-29)47-40(44)26-46-31-15-17-34-33-11-6-7-12-35(33)41(45)48-39(34)24-31/h6-7,11-12,14-15,17,24,27-29,32,36-38H,8-10,13,16,18-23,25-26H2,1-5H3/t28?,29?,32?,36?,37?,38?,42-,43+/m1/s1
• InChIKey: HCSFRBRVRMVEBY-LRKWDRHXSA-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-oxo-6H-benzo[c]chromen-3-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-oxobenzo[c]chromen-3-yl}oxy)acetate

登记号

• PubChem SID: 164238928
• PubChem CID: 16395595

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.467568
• LogD (pH = 7.4): 10.467568
• Log P: 10.467568
• 摩尔折射率: 191.2122 cm^3
• 极化性: 76.6782 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