2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

• ChemBase编号: 215516
• 分子式: C33H43NO8
• 平均质量: 581.69642
• 单一同位素质量: 581.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(cc3)OC)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO8/c1-31-14-12-22(35)16-21(31)6-9-24-25-13-15-33(40,32(25,2)17-26(36)30(24)31)27(37)19-42-29(39)11-10-28(38)34-18-20-4-7-23(41-3)8-5-20/h4-5,7-8,16,24-26,30,36,40H,6,9-15,17-19H2,1-3H3,(H,34,38)/t24?,25?,26?,30?,31-,32-,33-/m0/s1
• InChIKey: CIMLWONNDDFZSY-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]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]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]heptadec-6-en-14-yl]-2-oxoethyl 3-{[(4-methoxyphenyl)methyl]carbamoyl}propanoate

登记号

• PubChem SID: 164271426
• PubChem CID: 16406096

理论计算性质

• Acid pKa: 12.608321
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.52469
• LogD (pH = 7.4): 2.5246873
• Log P: 2.52469
• 摩尔折射率: 155.2395 cm^3
• 极化性: 60.974613 Å^3
• 极化表面积: 139.23 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