(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-N-(4-methylphenyl)-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamide

• ChemBase编号: 218388
• 分子式: C38H55NO3
• 平均质量: 573.8482
• 单一同位素质量: 573.41819463
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@]2(C[C@@](C(=O)Nc2ccc(cc2)C)(CC1)C)C)C)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@]1(C)CC[C@]2([C@](C1)(C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C38H55NO3/c1-24-10-12-25(13-11-24)39-31(42)33(4)18-19-34(5)20-21-36(7)28(38(34,9)23-33)22-26(40)30-35(6)16-15-29(41)32(2,3)27(35)14-17-37(30,36)8/h10-13,22,27,29-30,41H,14-21,23H2,1-9H3,(H,39,42)/t27-,29-,30+,33-,34+,35-,36+,37+,38-/m0/s1
• InChIKey: IOQDUGCPGORFQZ-WIXSASOLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-N-(4-methylphenyl)-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamide
• IUPAC传统名: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-N-(4-methylphenyl)-13-oxo-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxamide

登记号

• PubChem SID: 164274298
• PubChem CID: 16408356

理论计算性质

• Acid pKa: 14.228853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 8.2790985
• LogD (pH = 7.4): 8.2790985
• Log P: 8.2790985
• 摩尔折射率: 172.0621 cm^3
• 极化性: 67.20579 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 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