(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a,14b-octamethyl-13-oxo-N-propyl-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: 218448
• 分子式: C34H55NO3
• 平均质量: 525.8054
• 单一同位素质量: 525.41819463
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@]2(C[C@@](C(=O)NCCC)(CC1)C)C)C)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O)C)C
• Canonical SMILES: CCCNC(=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/C34H55NO3/c1-10-19-35-27(38)29(4)15-16-30(5)17-18-32(7)24(34(30,9)21-29)20-22(36)26-31(6)13-12-25(37)28(2,3)23(31)11-14-33(26,32)8/h20,23,25-26,37H,10-19,21H2,1-9H3,(H,35,38)/t23-,25-,26+,29-,30+,31-,32+,33+,34-/m0/s1
• InChIKey: NJSITOSCQOTWFD-TVMUDSDESA-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-13-oxo-N-propyl-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-13-oxo-N-propyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxamide

登记号

• PubChem SID: 164274358
• PubChem CID: 16408412

理论计算性质

• Acid pKa: 15.859369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.6274133
• LogD (pH = 7.4): 6.6274385
• Log P: 6.627439
• 摩尔折射率: 154.7351 cm^3
• 极化性: 61.37136 Å^3
• 极化表面积: 66.4 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