(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-ene-15',16'-diol

• ChemBase编号: 184466
• 分子式: C27H42O4
• 平均质量: 430.61998
• 单一同位素质量: 430.30830982
• SMILES: [C@@]12([C@H]([C@H]3C([C@@]4(C(=CC3)C[C@H]([C@@H](C4)O)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@](C1CC2)(C)C[C@H]([C@@H](C3)O)O)C
• InChI: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19?,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
• InChIKey: ORXKASWXOVPKDV-WMRDXBPPSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-ene-15',16'-diol
• IUPAC传统名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-ene-15',16'-diol

登记号

• PubChem SID: 164240376
• PubChem CID: 16395982

理论计算性质

• Acid pKa: 13.854067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8524017
• LogD (pH = 7.4): 3.8524017
• Log P: 3.8524017
• 摩尔折射率: 121.6274 cm^3
• 极化性: 48.465572 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds