1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethan-1-one

• ChemBase编号: 182995
• 分子式: C22H32O3
• 平均质量: 344.48768
• 单一同位素质量: 344.23514488
• SMILES: [C@]12([C@](O2)(CC2[C@@]1(CCC1[C@@]3(C(=CCC21)CC(CC3)O)C)C)C)C(=O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@@]3([C@]2(O3)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C22H32O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h5,15-18,24H,6-12H2,1-4H3/t15?,16?,17?,18?,19-,20-,21+,22-/m0/s1
• InChIKey: LMVLICSGVDWDSM-YIQGKHCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethanone

登记号

• PubChem SID: 164238905
• PubChem CID: 16395584

理论计算性质

• Acid pKa: 17.572409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.20131
• LogD (pH = 7.4): 3.20131
• Log P: 3.20131
• 摩尔折射率: 97.6463 cm^3
• 极化性: 38.746178 Å^3
• 极化表面积: 46.53 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: Derivatives & analogs of Natural Compounds