(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl benzoate

• ChemBase编号: 191293
• 分子式: C34H47NO4
• 平均质量: 533.74128
• 单一同位素质量: 533.35050899
• SMILES: N12[C@H]([C@]([C@H]3[C@H]([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H](C(=O)C5)C[C@@H](OC(=O)c5ccccc5)CC6)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@]2(C)O)CC[C@@H]2[C@H]1C[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/t20-,22-,23+,24+,25-,26-,27+,28-,29+,31-,33+,34-/m0/s1
• InChIKey: AQGKXMYBXMXQKH-GGHXANPISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-20-yl benzoate
• IUPAC传统名: (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-20-yl benzoate

登记号

• PubChem SID: 164247203
• PubChem CID: 16397637

理论计算性质

• Acid pKa: 14.197429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.270876
• LogD (pH = 7.4): 3.2931056
• Log P: 5.71583
• 摩尔折射率: 152.2805 cm^3
• 极化性: 60.476837 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds