2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

• ChemBase编号: 210792
• 分子式: C28H37ClO7
• 平均质量: 521.04218
• 单一同位素质量: 520.2227812
• SMILES: [C@]12([C@](C(C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)Cl)C)(C(=O)COC(=O)CC)OC(=O)CC)C
• Canonical SMILES: CCC(=O)O[C@@]1(C(C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
• InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16?,19-,20-,21-,25-,26-,27-,28-/m0/s1
• InChIKey: KUVIULQEHSCUHY-GYYYIZHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
• IUPAC传统名: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

登记号

• PubChem SID: 164266702
• PubChem CID: 16403490

理论计算性质

• Acid pKa: 13.850513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4283924
• LogD (pH = 7.4): 4.428392
• Log P: 4.4283924
• 摩尔折射率: 134.7928 cm^3
• 极化性: 53.09888 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 8
• 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