(2R,7'S,9'S,13'S,15'R,18'S)-15',16'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-10'-one

• ChemBase编号: 217333
• 分子式: C27H42O5
• 平均质量: 446.61938
• 单一同位素质量: 446.30322444
• SMILES: [C@@]12(C(C3C([C@]4(C[C@H](C(C[C@@H]4CC3)O)O)C)CC2=O)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1CC[C@@H]3[C@](C1CC2=O)(C)C[C@H](C(C3)O)O)C
• InChI: InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14?,15-,16-,17?,18?,19?,20?,21+,22?,24?,25-,26+,27+/m0/s1
• InChIKey: PBLXVDNSLUFVHF-YEIUQEOISA-N

名称和登记号

名称

• IUPAC标准名: (2R,7'S,9'S,13'S,15'R,18'S)-15',16'-dihydroxy-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]icosane]-10'-one
• IUPAC传统名: (2R,7'S,9'S,13'S,15'R,18'S)-15',16'-dihydroxy-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]icosane]-10'-one

登记号

• PubChem SID: 164273243
• PubChem CID: 16407394

理论计算性质

• Acid pKa: 13.89459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.590698
• LogD (pH = 7.4): 3.5906978
• Log P: 3.590698
• 摩尔折射率: 121.4706 cm^3
• 极化性: 48.79274 Å^3
• 极化表面积: 75.99 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

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds