[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-2-methylbut-2-enoate

• ChemBase编号: 305429
• 分子式: C36H42O10
• 平均质量: 634.71268
• 单一同位素质量: 634.27779754
• SMILES: C\1(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]2(C3=C([C@@H]4[C@H]2C4)C[C@@H]2[C@]4([C@@H]13)C(=C(C(=O)O4)CO)C[C@@H]1[C@@]2([C@H]2[C@@H]([C@]1(COC(=O)/C(=C/C)/C)O)C2)C)C)O
• Canonical SMILES: COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)CO)[C@@H]1[C@H]2C1)C)/C
• InChI: InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1
• InChIKey: KDKIOCIPCJDWMT-ADSFGAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^2,^6.0^2,^1^4.0^8,^1^3.0^1^0,^1^2.0^1^7,^1^9.0^2^0,^2^4]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-2-methylbut-2-enoate
• IUPAC传统名: [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^2,^6.0^2,^1^4.0^8,^1^3.0^1^0,^1^2.0^1^7,^1^9.0^2^0,^2^4]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-2-methylbut-2-enoate
• 别名: Shizukaol C

登记号

• CAS号: 142279-41-2

理论计算性质

• Acid pKa: 3.9446342
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6703547
• LogD (pH = 7.4): -0.08726359
• Log P: 2.1621923
• 摩尔折射率: 164.6945 cm^3
• 极化性: 64.56675 Å^3
• 极化表面积: 156.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder