(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-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-16-ol

• ChemBase编号: 305110
• 分子式: C32H52O4
• 平均质量: 500.75288
• 单一同位素质量: 500.38656014
• 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)OC)C)C)C(O3)OC)(C)C)O
• Canonical SMILES: COC1O[C@@]23[C@H]([C@]41CC[C@]1([C@@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C3(C)C)O
• InChI: InChI=1S/C32H52O4/c1-21(11-10-16-27(2,3)35-9)22-14-17-30(7)23-15-18-32-24(12-13-25(33)28(32,4)5)31(23,26(34-8)36-32)20-19-29(22,30)6/h10,15-16,18,21-26,33H,11-14,17,19-20H2,1-9H3/b16-10+/t21-,22-,23+,24+,25+,26?,29-,30+,31+,32-/m1/s1
• InChIKey: PCHCXXYKHCXPSQ-OXMABUMMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-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-16-ol
• IUPAC传统名: (1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-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-16-ol
• 别名: 5,19-Epoxy-19,25- dimethoxycucurbita-6,23-dien-3-ol

登记号

• CAS号: 85372-72-1

理论计算性质

• Acid pKa: 14.621063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.3999615
• LogD (pH = 7.4): 6.3999615
• Log P: 6.3999615
• 摩尔折射率: 147.1206 cm^3
• 极化性: 58.23979 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder