(1R,2R,5S,7R,11S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase编号: 132153
• 分子式: C27H44O6
• 平均质量: 464.63466
• 单一同位素质量: 464.31378913
• SMILES: C[C@]12CC[C@@H](C[C@H]1C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C)C
• InChI: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
• InChIKey: JNTQSSGVHLUIBL-GLPVALQZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,11S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC传统名: (1R,2R,5S,7R,11S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• 别名: 3β,14,20,22(R),25-Pentahydroxy-5β,7-cholesten-6-one; 3β,14,20,22(R),25-Pentahydroxy-5β-cholest-7-en-6-one; 2-Deoxy-20-hydroxyecdysone

登记号

• CAS号: 17942-08-4
• MDL号: MFCD00056453
• PubChem SID: 24893997; 162226430
• PubChem CID: 9912297

理论计算性质

• Acid pKa: 13.368387
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 1.6847658
• LogD (pH = 7.4): 1.6847653
• Log P: 1.6847658
• 摩尔折射率: 127.5143 cm^3
• 极化性: 50.48899 Å^3
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥80%