(3R,8S,9S)-11,12,17,19-tetrahydroxy-5,7,7-trimethyl-9-(3,4,6,8-tetrahydroxy-9-oxo-9H-xanthen-1-yl)-14-oxapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,4,10,12,15,17,19-heptaen-21-one

• ChemBase编号: 304876
• 分子式: C36H28O12
• 平均质量: 652.60032
• 单一同位素质量: 652.15807634
• SMILES: c1c(cc2c(c1O)c(=O)c1c(o2)c(c(c2c1[C@H]1[C@H](C(CC(=C1)C)(C)C)[C@H]2c1cc(c(c2c1c(=O)c1c(o2)cc(cc1O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(c(c1O)O)[C@@H]([C@@H]1[C@H]2C=C(C)CC1(C)C)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O
• InChI: InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1
• InChIKey: KAPVRSRPLHVWCH-JNFGOLMQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,8S,9S)-11,12,17,19-tetrahydroxy-5,7,7-trimethyl-9-(3,4,6,8-tetrahydroxy-9-oxo-9H-xanthen-1-yl)-14-oxapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1,4,10,12,15,17,19-heptaen-21-one
• IUPAC传统名: (3R,8S,9S)-11,12,17,19-tetrahydroxy-5,7,7-trimethyl-9-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-14-oxapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1,4,10,12,15,17,19-heptaen-21-one
• 别名: Griffipavixanthone

登记号

• CAS号: 219649-95-3

理论计算性质

• Acid pKa: 6.909231
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): 6.697263
• LogD (pH = 7.4): 5.728316
• Log P: 6.713976
• 摩尔折射率: 171.8659 cm^3
• 极化性: 64.81445 Å^3
• 极化表面积: 214.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder