(1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-yl acetate

• ChemBase编号: 216982
• 分子式: C31H49NO5
• 平均质量: 515.72446
• 单一同位素质量: 515.36107367
• SMILES: [C@@]12(C3[C@@H]([C@@]4([C@@H]([C@H](C3)OC(=O)C)C[C@H](OC(=O)C)CC4)C)C[C@H]1C1[C@@H]([C@H]([C@H]3N(C1)C[C@@H](CC3)C)C)CC2)O
• Canonical SMILES: C[C@@H]1CC[C@@H]2N(C1)CC1[C@@H]([C@H]2C)CC[C@@]2([C@H]1C[C@H]1C2C[C@@H]([C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/t17-,18-,21-,22-,23?,24+,25+,26?,27-,28+,29+,30-,31+/m1/s1
• InChIKey: HXCNNBUQYOTILV-TYLZMPHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-yl acetate
• IUPAC传统名: (1S,6R,9S,10R,11S,14R,17S,18S,20R,23R,24S)-20-(acetyloxy)-14-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-17-yl acetate

登记号

• PubChem SID: 164272892
• PubChem CID: 16407130

理论计算性质

• Acid pKa: 14.3270855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15019365
• LogD (pH = 7.4): 0.65317965
• Log P: 3.6393127
• 摩尔折射率: 141.7637 cm^3
• 极化性: 57.132004 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds