(1R,4S,5S,8R,9R,12S,13S,16S)-16-hydroxy-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one

• ChemBase编号: 305419
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: C1[C@@H](C([C@]23[C@@H](C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)O)C)C)C(=O)O3)(C)C)O
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@H]3CC[C@@H](C2(C)C)O)OC1=O)C)C/C=C/C(O)(C)C
• InChI: InChI=1S/C30H46O4/c1-19(9-8-14-25(2,3)33)20-12-15-28(7)21-13-16-30-22(10-11-23(31)26(30,4)5)29(21,24(32)34-30)18-17-27(20,28)6/h8,13-14,16,19-23,31,33H,9-12,15,17-18H2,1-7H3/b14-8+/t19-,20-,21+,22+,23+,27-,28+,29+,30-/m1/s1
• InChIKey: CUJVAMKVNDHSSR-DLGSBZDHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,5S,8R,9R,12S,13S,16S)-16-hydroxy-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-19-one
• IUPAC传统名: (1R,4S,5S,8R,9R,12S,13S,16S)-16-hydroxy-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-19-one
• 别名: Karavilagenin D

登记号

• CAS号: 934739-29-4

理论计算性质

• Acid pKa: 14.620098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.453164
• LogD (pH = 7.4): 5.453164
• Log P: 5.453164
• 摩尔折射率: 136.5487 cm^3
• 极化性: 53.85928 Å^3
• 极化表面积: 66.76 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