2-chloro-1-[(2S,4S,5S,7S,15S)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase编号: 128733
• 分子式: C25H40ClNO3
• 平均质量: 438.043
• 单一同位素质量: 437.26967183
• SMILES: C[C@@]12C(C(=O)CCl)CCC1C1CC[C@H]3C[C@H](O)[C@@H](N4CCOCC4)C[C@]3(C)C1CC2
• Canonical SMILES: ClCC(=O)C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
• InChI: InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1
• InChIKey: NZFNABGZEQPYBX-NZVKSUHHSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[(2S,4S,5S,7S,15S)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC传统名: C25H40ClNO3
• 别名: 2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone; Org 20599

登记号

• CAS号: 156685-94-8
• PubChem SID: 162223039
• PubChem CID: 656747
• 维基百科标题: Org_20599

理论计算性质

• Acid pKa: 14.582281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1770992
• LogD (pH = 7.4): 3.7018337
• Log P: 3.9396243
• 摩尔折射率: 119.8227 cm^3
• 极化性: 47.86598 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true