(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 187184
• 分子式: C41H58O5
• 平均质量: 630.89622
• 单一同位素质量: 630.42842496
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC[C@@H]3[C@]2(CC1)C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C)C
• InChI: InChI=1S/C41H58O5/c1-24(2)10-9-11-25(3)33-15-16-34-32-13-12-29-22-30(18-20-40(29,7)35(32)19-21-41(33,34)8)45-37(42)23-44-36-17-14-31-26(4)27(5)39(43)46-38(31)28(36)6/h12,14,17,24-25,30,32-35H,9-11,13,15-16,18-23H2,1-8H3/t25-,30+,32+,33-,34+,35+,40+,41-/m1/s1
• InChIKey: XPMCJGMXUVMZGU-IRZVOKEYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164243094
• PubChem CID: 16396758

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.089398
• LogD (pH = 7.4): 10.089398
• Log P: 10.089398
• 摩尔折射率: 184.901 cm^3
• 极化性: 72.84752 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds