2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 211465
• 分子式: C33H45NO7
• 平均质量: 567.7129
• 单一同位素质量: 567.31960279
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3=CCCCC3)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C33H45NO7/c1-31-15-12-23(35)18-22(31)8-9-24-25-13-16-33(40,32(25,2)19-26(36)30(24)31)27(37)20-41-29(39)11-10-28(38)34-17-14-21-6-4-3-5-7-21/h6,12,15,18,24-26,30,36,40H,3-5,7-11,13-14,16-17,19-20H2,1-2H3,(H,34,38)/t24?,25?,26?,30?,31-,32-,33-/m0/s1
• InChIKey: LPBLSQCGWKWXOP-WPYIPTSUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164267375
• PubChem CID: 16403884

理论计算性质

• Acid pKa: 12.609474
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0310302
• LogD (pH = 7.4): 3.0310276
• Log P: 3.0310302
• 摩尔折射率: 156.53 cm^3
• 极化性: 60.52625 Å^3
• 极化表面积: 130.0 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