[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{[(2R,5S,10S,14R,15S)-13-(acetyloxy)-2,15-dimethyl-14-[(1S)-1-[(5S)-5-methyl-3,4,5,6-tetrahydropyridin-2-yl]ethyl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 204616
• 分子式: C43H63NO12
• 平均质量: 785.95982
• 单一同位素质量: 785.43502646
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4)C)CC2)CC([C@@H]1[C@@H](C1=NC[C@H](CC1)C)C)OC(=O)C)C
• Canonical SMILES: C[C@H]1CCC(=NC1)[C@H]([C@H]1C(OC(=O)C)CC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C43H63NO12/c1-22-10-13-34(44-20-22)23(2)37-35(51-25(4)46)19-33-31-12-11-29-18-30(14-16-42(29,8)32(31)15-17-43(33,37)9)55-41-40(54-28(7)49)39(53-27(6)48)38(52-26(5)47)36(56-41)21-50-24(3)45/h11,22-23,30-33,35-41H,10,12-21H2,1-9H3/t22-,23+,30-,31+,32?,33?,35?,36+,37-,38+,39-,40+,41?,42-,43-/m0/s1
• InChIKey: CBYKXGFDMMINEZ-SZIYJMLSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{[(2R,5S,10S,14R,15S)-13-(acetyloxy)-2,15-dimethyl-14-[(1S)-1-[(5S)-5-methyl-3,4,5,6-tetrahydropyridin-2-yl]ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{[(2R,5S,10S,14R,15S)-13-(acetyloxy)-2,15-dimethyl-14-[(1S)-1-[(5S)-5-methyl-3,4,5,6-tetrahydropyridin-2-yl]ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164260526
• PubChem CID: 16401176

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.71151
• LogD (pH = 7.4): 4.7118506
• Log P: 4.711855
• 摩尔折射率: 201.5913 cm^3
• 极化性: 81.362885 Å^3
• 极化表面积: 162.32 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds