(1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-19-ene

• ChemBase编号: 305022
• 分子式: C32H54OS
• 平均质量: 486.83556
• 单一同位素质量: 486.38953735
• SMILES: C1[C@@H](C(C2=CC[C@H]3[C@]([C@@H]2C1)(CC[C@@]1([C@@]3(CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C)C)C)(C)C)OCSC
• Canonical SMILES: CSCO[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@]3([C@H]2CC[C@@H]3C(C)C)C)C)C1(C)C
• InChI: InChI=1S/C32H54OS/c1-21(2)22-10-13-25-29(22,5)16-18-32(8)26-14-11-23-24(30(26,6)17-19-31(25,32)7)12-15-27(28(23,3)4)33-20-34-9/h11,21-22,24-27H,10,12-20H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
• InChIKey: AMYSBWBXBSBYAL-BFIMAXGYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-ene
• IUPAC传统名: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-6-isopropyl-2,5,10,13,18,18-hexamethyl-17-[(methylsulfanyl)methoxy]pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-ene
• 别名: NPD-N; Simiarenol methylthiomethyl ether

登记号

• CAS号: N

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.730651
• LogD (pH = 7.4): 8.730651
• Log P: 8.730651
• 摩尔折射率: 148.7986 cm^3
• 极化性: 59.602467 Å^3
• 极化表面积: 9.23 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