(1S,9R)-11-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216774
• 分子式: C31H32N2O5
• 平均质量: 512.59618
• 单一同位素质量: 512.23112213
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)c(c4c(c6c(o4)CCCC6)c5)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C31H32N2O5/c1-17-21(10-11-27(34)32-14-19-12-20(16-32)25-7-5-9-28(35)33(25)15-19)31(36)38-29-18(2)30-24(13-23(17)29)22-6-3-4-8-26(22)37-30/h5,7,9,13,19-20H,3-4,6,8,10-12,14-16H2,1-2H3
• InChIKey: MVZYPZRUQFOBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272684
• PubChem CID: 16406981

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4895186
• LogD (pH = 7.4): 3.4895272
• Log P: 3.4895272
• 摩尔折射率: 146.3016 cm^3
• 极化性: 55.691193 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3
• 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