(2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-(propan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase编号: 183368
• 分子式: C27H40O4
• 平均质量: 428.6041
• 单一同位素质量: 428.29265976
• SMILES: C12=CC(OC(C)C)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: CC(OC1CC[C@]2(C(=C1)C(=CC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C)C)C
• InChI: InChI=1S/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3/t20?,21?,22?,23?,25-,26+,27+/m1/s1
• InChIKey: NZDFRHCQINXFLI-JCBQCCFDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-(propan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC传统名: (2R,14R,15S)-14-acetyl-5-isopropoxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate

登记号

• PubChem SID: 164239278
• PubChem CID: 16395690

理论计算性质

• Acid pKa: 17.829681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.728915
• LogD (pH = 7.4): 4.728915
• Log P: 4.728915
• 摩尔折射率: 123.4714 cm^3
• 极化性: 48.587738 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds