(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-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetate

• ChemBase编号: 193128
• 分子式: C42H57ClO5
• 平均质量: 677.35198
• 单一同位素质量: 676.3894526
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5c(c6c(c(=O)o5)CCCC6)cc3Cl)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(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)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C)C
• InChI: InChI=1S/C42H57ClO5/c1-25(2)9-8-10-26(3)33-15-16-34-31-14-13-27-21-28(17-19-41(27,4)35(31)18-20-42(33,34)5)47-39(44)24-46-38-23-37-32(22-36(38)43)29-11-6-7-12-30(29)40(45)48-37/h13,22-23,25-26,28,31,33-35H,6-12,14-21,24H2,1-5H3/t26-,28+,31+,33-,34+,35+,41+,42-/m1/s1
• InChIKey: FIMJXCLNGUECQD-KOHJHLFMSA-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-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-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-({2-chloro-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetate

登记号

• PubChem SID: 164249038
• PubChem CID: 16398008

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.605433
• LogD (pH = 7.4): 10.605433
• Log P: 10.605433
• 摩尔折射率: 192.0644 cm^3
• 极化性: 75.906235 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