methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase编号: 185627
• 分子式: C39H54O4
• 平均质量: 586.84366
• 单一同位素质量: 586.40221021
• SMILES: [C@]12([C@@H]3[C@]([C@]4([C@@H](C5[C@@](C(=O)OC)(CC4)CC[C@H]5C(=C)C)CC3)C)(CCC1C(C(=O)/C(=C\c1c(OC)cccc1)/C2)(C)C)C)C
• Canonical SMILES: COC(=O)[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)C/C(=C/c1ccccc1OC)/C(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C39H54O4/c1-24(2)27-16-19-39(34(41)43-9)21-20-37(6)28(32(27)39)14-15-31-36(5)23-26(22-25-12-10-11-13-29(25)42-8)33(40)35(3,4)30(36)17-18-38(31,37)7/h10-13,22,27-28,30-32H,1,14-21,23H2,2-9H3/b26-22-/t27-,28+,30?,31+,32?,36-,37+,38+,39-/m0/s1
• InChIKey: CDQMFMRWVGTBOW-FBRNDYMDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC传统名: methyl (1R,2R,5S,8R,10R,13R,14R,16Z)-16-[(2-methoxyphenyl)methylidene]-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

登记号

• PubChem SID: 164241537
• PubChem CID: 16396352

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.245936
• LogD (pH = 7.4): 9.245936
• Log P: 9.245936
• 摩尔折射率: 173.1819 cm^3
• 极化性: 68.58335 Å^3
• 极化表面积: 52.6 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