(1R,6S,9S,10S,14S,15S,18S,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 acetate

• ChemBase编号: 119626
• 分子式: C29H45NO4
• 平均质量: 471.6719
• 单一同位素质量: 471.33485893
• SMILES: N12[C@H]([C@](C3C([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H](C(=O)C5)CC(OC(=O)C)CC6)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)CC1C([C@]2(C)O)CC[C@@H]2[C@H]1C[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/t16-,18?,19+,20+,21-,22?,23?,24-,25+,27-,28+,29-/m0/s1
• InChIKey: LCJGVSFMDQXVDC-NQBZMWJKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S,9S,10S,14S,15S,18S,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 acetate
• IUPAC传统名: (1R,6S,9S,10S,14S,15S,18S,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 acetate
• 别名: (4aS,6aS,6bS,9S,9aS,12S,15bR,16aS,16bR)-9-hydroxy-9,12,16b-trimethyl-5-oxotetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-3-yl acetate

登记号

• PubChem SID: 162107874
• PubChem CID: 16394608

理论计算性质

• Acid pKa: 14.197429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2167014
• LogD (pH = 7.4): 1.2389311
• Log P: 3.6616554
• 摩尔折射率: 131.61 cm^3
• 极化性: 52.752026 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true