(1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)-3a,4,5,6,6a,7,9a,9b-octahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.01,10.05,9]pentadecan]-14'-en-4-yl acetate

• ChemBase编号: 208047
• 分子式: C37H51NO8
• 平均质量: 637.80274
• 单一同位素质量: 637.3614676
• SMILES: [C@@]12([C@]3(C4[C@](C2)(C=C3)[C@@](CCC2[C@@H]4OC(=O)[C@H]2CN2CCCCC2)(O)C)C)C2[C@H](OC1=O)C1C([C@@](C[C@@H]2OC(=O)C)(O)C)CC=C1C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@](C)(O)C2C([C@@H]3C1[C@@]1(C[C@@]45C([C@@]1(C)C=C4)[C@H]1OC(=O)[C@H](C1CC[C@@]5(C)O)CN1CCCCC1)C(=O)O3)C(=CC2)C
• InChI: InChI=1S/C37H51NO8/c1-20-9-10-24-26(20)29-27(25(44-21(2)39)17-34(24,4)42)37(32(41)46-29)19-36-14-13-33(37,3)30(36)28-22(11-12-35(36,5)43)23(31(40)45-28)18-38-15-7-6-8-16-38/h9,13-14,22-30,42-43H,6-8,10-12,15-19H2,1-5H3/t22?,23-,24?,25-,26?,27?,28-,29+,30?,33+,34+,35+,36?,37-/m0/s1
• InChIKey: BMDQWPICGOIWPR-MVTBMEOKSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)-3a,4,5,6,6a,7,9a,9b-octahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^1,^1^0.0^5,^9]pentadecan]-14'-en-4-yl acetate
• IUPAC传统名: (1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^1,^1^0.0^5,^9]pentadecan]-14'-en-4-yl acetate

登记号

• PubChem SID: 164263957
• PubChem CID: 71753194

理论计算性质

• Acid pKa: 14.2711525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2056947
• LogD (pH = 7.4): 0.19355527
• Log P: 2.1342843
• 摩尔折射率: 170.8457 cm^3
• 极化性: 67.66391 Å^3
• 极化表面积: 122.6 Å^2
• 可自由旋转的化学键: 4
• 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