(1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 119264
• 分子式: C22H32O5
• 平均质量: 376.48648
• 单一同位素质量: 376.22497412
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)[C@H](C2)O)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19-,20+,21+,22+/m1/s1
• InChIKey: ZCAYUOKEIPMTMF-PPUNREKOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

登记号

• PubChem SID: 162107463
• PubChem CID: 13391338

理论计算性质

• Acid pKa: 12.449627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6401392
• LogD (pH = 7.4): 1.6401354
• Log P: 1.6401392
• 摩尔折射率: 101.8716 cm^3
• 极化性: 40.119896 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds