(2R,5R,10S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 118961
• 分子式: C29H50O
• 平均质量: 414.7067
• 单一同位素质量: 414.38616622
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CC[C@@H](C(C)C)CC)C)C
• Canonical SMILES: CC[C@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23-,24+,25-,26?,27?,28+,29-/m1/s1
• InChIKey: KZJWDPNRJALLNS-FOJPFJPCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,10S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: (2R,5R,10S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• 别名: (3R,8S,10R,13R,17R)-17-((2R,5S)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

登记号

• PubChem SID: 162107365
• PubChem CID: 16394479

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.8444767
• LogD (pH = 7.4): 7.8444767
• Log P: 7.8444767
• 摩尔折射率: 129.7661 cm^3
• 极化性: 51.670784 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds