(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one

• ChemBase编号: 224702
• 分子式: C35H53NO5
• 平均质量: 567.79902
• 单一同位素质量: 567.3923738
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H53NO5/c1-21(6-9-32(39)36-15-12-22-16-30(40-4)31(41-5)17-23(22)20-36)26-7-8-27-33-28(11-14-35(26,27)3)34(2)13-10-25(37)18-24(34)19-29(33)38/h16-17,21,24-29,33,37-38H,6-15,18-20H2,1-5H3/t21-,24+,25-,26-,27+,28+,29+,33+,34+,35-/m1/s1
• InChIKey: DETKEQLQOQBLCY-FWAIRDJJSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

登记号

• PubChem SID: 164280612
• PubChem CID: 52994356

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.802732
• LogD (pH = 7.4): 4.802734
• Log P: 4.802734
• 摩尔折射率: 161.738 cm^3
• 极化性: 63.885075 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6
• 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