4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 305860
• 分子式: C30H44O8
• 平均质量: 532.66556
• 单一同位素质量: 532.30361837
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OC)O)C
• Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H44O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
• InChIKey: ZIZPCWNXFYPMNP-QMBFAAFNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]-5H-furan-2-one
• 别名: Cardenolide B-1

登记号

• CAS号: 1318158-89-2

理论计算性质

• Acid pKa: 7.1812253
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.135922
• LogD (pH = 7.4): 2.7216375
• Log P: 3.1448667
• 摩尔折射率: 137.1254 cm^3
• 极化性: 55.48258 Å^3
• 极化表面积: 106.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder