(1S,2R,5R,7R,8R,10S,11R,14S,15S,20S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol

• ChemBase编号: 304862
• 分子式: C29H46O4
• 平均质量: 458.67314
• 单一同位素质量: 458.33960995
• SMILES: [C@@H]1([C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]23[C@@](CC1)([C@H]1[C@](C=C2)(OO3)CCC(C1)(C)C)C)C)C)(C)C)O)O
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@@]2([C@]31OO[C@]1([C@H]2CC(C)(C)CC1)C=C3)C)C
• InChI: InChI=1S/C29H46O4/c1-23(2)12-13-28-14-15-29(33-32-28)26(6)10-8-19-24(3,4)22(31)18(30)16-25(19,5)20(26)9-11-27(29,7)21(28)17-23/h14-15,18-22,30-31H,8-13,16-17H2,1-7H3/t18-,19+,20-,21+,22+,25+,26-,27+,28+,29+/m1/s1
• InChIKey: FMQSPIDOGLAJKQ-BLZAXGAYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,7R,8R,10S,11R,14S,15S,20S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tetracos-23-ene-7,8-diol
• IUPAC传统名: (1S,2R,5R,7R,8R,10S,11R,14S,15S,20S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tetracos-23-ene-7,8-diol
• 别名: Baccatin; 14,17-Epidioxy-28-nor-15-taraxerene-2,3-diol

登记号

• CAS号: 66107-60-6

理论计算性质

• Acid pKa: 13.627317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.48889
• LogD (pH = 7.4): 5.48889
• Log P: 5.48889
• 摩尔折射率: 129.3027 cm^3
• 极化性: 52.14846 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder