(1R,2R,8R,14R)-5-[(acetyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl 1-methyl butanedioate

• ChemBase编号: 192419
• 分子式: C37H58O6
• 平均质量: 598.85282
• 单一同位素质量: 598.42333958
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)OC)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: COC(=O)CCC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)COC(=O)C)C)C
• InChI: InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-24(3)38)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-31(40)13-12-30(39)41-9)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3/t25-,26?,27?,28?,29?,32?,34-,35+,36+,37?/m0/s1
• InChIKey: QTZICMUAXVGJBF-GIYPRCEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,8R,14R)-5-[(acetyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 1-methyl butanedioate
• IUPAC传统名: (1R,2R,8R,14R)-5-[(acetyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 1-methyl butanedioate

登记号

• PubChem SID: 164248329
• PubChem CID: 16397842

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.0202827
• LogD (pH = 7.4): 7.0202827
• Log P: 7.0202827
• 摩尔折射率: 166.6484 cm^3
• 极化性: 67.28319 Å^3
• 极化表面积: 78.9 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