(2R,10S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 204006
• 分子式: C23H32O2
• 平均质量: 340.49898
• 单一同位素质量: 340.24023026
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)C=C4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1C[C@H]([C@]2(C)C(=O)C)C)C)C
• InChI: InChI=1S/C23H32O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h8,10,13-14,18-20H,6-7,9,11-12H2,1-5H3/t14-,18-,19?,20?,21+,22+,23-/m1/s1
• InChIKey: JNABCHQTKFQDJL-UYOQSSCYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (2R,10S,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one

登记号

• PubChem SID: 164259916
• PubChem CID: 16401035

理论计算性质

• Acid pKa: 18.71153
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9894614
• LogD (pH = 7.4): 4.9894614
• Log P: 4.9894614
• 摩尔折射率: 102.8482 cm^3
• 极化性: 39.84856 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds