4-[(9S,13R)-16-(acetyloxy)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl acetate

• ChemBase编号: 183635
• 分子式: C31H46O5
• 平均质量: 498.69394
• 单一同位素质量: 498.33452457
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC2C1C(=C(O2)CCC(COC(=O)C)C)C)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C31H46O5/c1-18(17-34-20(3)32)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26,28-29H,7,9-17H2,1-6H3/t18?,23?,24?,25?,26?,28?,29?,30-,31-/m0/s1
• InChIKey: SYAZYBRDBNTORM-YONKPPNYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9S,13R)-16-(acetyloxy)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-6-yl]-2-methylbutyl acetate
• IUPAC传统名: 4-[(9S,13R)-16-(acetyloxy)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-6-yl]-2-methylbutyl acetate

登记号

• PubChem SID: 164239545
• PubChem CID: 16395757

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.726721
• LogD (pH = 7.4): 4.726721
• Log P: 4.726721
• 摩尔折射率: 141.7499 cm^3
• 极化性: 55.918365 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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