4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid

• ChemBase编号: 209691
• 分子式: C35H45NO8
• 平均质量: 607.7337
• 单一同位素质量: 607.31451741
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C35H45NO8/c1-33-15-12-25(37)19-24(33)8-9-26-27(33)13-16-34(2)28(26)14-17-35(34,43)29(38)21-44-32(42)11-10-30(39)36-20-23(18-31(40)41)22-6-4-3-5-7-22/h3-7,19,23,26-28,43H,8-18,20-21H2,1-2H3,(H,36,39)(H,40,41)/t23?,26-,27+,28+,33+,34+,35+/m1/s1
• InChIKey: QYFJLFPMQBZNPI-XMIRPZQMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid
• IUPAC传统名: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid

登记号

• PubChem SID: 164265601
• PubChem CID: 16402903

理论计算性质

• Acid pKa: 4.240375
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4885337
• LogD (pH = 7.4): 0.7635003
• Log P: 3.7690868
• 摩尔折射率: 162.6768 cm^3
• 极化性: 63.872818 Å^3
• 极化表面积: 147.07 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds