(1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-5-en-8-yl acetate

• ChemBase编号: 147516
• 分子式: C29H44O6
• 平均质量: 488.65606
• 单一同位素质量: 488.31378913
• SMILES: CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]2C1=CO[C@H]2OC(=O)C)C)O)(CCCC4(C)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@]([C@@H]3C1=CO[C@H]3OC(=O)C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1
• InChIKey: VYIQDOVNWPEWRJ-JVQIYTTCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-8-yl acetate
• IUPAC传统名: (1R,2S,4S,8S,9R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-7-oxapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-8-yl acetate
• 别名: Heteronemin

登记号

• CAS号: 62008-04-2
• PubChem SID: 162241704
• PubChem CID: 21589810

理论计算性质

• Acid pKa: 14.663679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.003682
• LogD (pH = 7.4): 4.0036817
• Log P: 4.003682
• 摩尔折射率: 131.1591 cm^3
• 极化性: 53.111652 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C29H44O6