methyl (5S,9R)-19-hydroxy-14,17-dimethoxy-5,9-dimethyl-20-(propan-2-yl)pentacyclo[10.6.2.01,10.04,9.013,18]icosa-13(18),14,16-triene-5-carboxylate

• ChemBase编号: 192138
• 分子式: C29H42O5
• 平均质量: 470.64078
• 单一同位素质量: 470.30322444
• SMILES: C123C([C@@]4(C([C@@](C(=O)OC)(CCC4)C)CC3)C)CC(c3c1c(ccc3OC)OC)C(C2O)C(C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC13C2CC(C(C1O)C(C)C)c1c3c(OC)ccc1OC)C
• InChI: InChI=1S/C29H42O5/c1-16(2)22-17-15-21-27(3)12-8-13-28(4,26(31)34-7)20(27)11-14-29(21,25(22)30)24-19(33-6)10-9-18(32-5)23(17)24/h9-10,16-17,20-22,25,30H,8,11-15H2,1-7H3/t17?,20?,21?,22?,25?,27-,28-,29?/m0/s1
• InChIKey: DLBTTXKMLBYQCR-NBMYBTAHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5S,9R)-19-hydroxy-14,17-dimethoxy-5,9-dimethyl-20-(propan-2-yl)pentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-13(18),14,16-triene-5-carboxylate
• IUPAC传统名: methyl (5S,9R)-19-hydroxy-20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-13(18),14,16-triene-5-carboxylate

登记号

• PubChem SID: 164248048
• PubChem CID: 16397796

理论计算性质

• Acid pKa: 14.287396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3228464
• LogD (pH = 7.4): 5.3228464
• Log P: 5.3228464
• 摩尔折射率: 131.8039 cm^3
• 极化性: 52.34777 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 5
• 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