20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

• ChemBase编号: 215569
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc3c(c(c1)OC)OCCO3)c1c(cc3c(c1)OCO3)CC2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc2OCOc2c1
• InChI: InChI=1S/C29H29NO6/c1-29(2)13-21-27(22(31)14-29)19(17-9-25(32-3)28-26(10-17)33-6-7-34-28)11-20-18-12-24-23(35-15-36-24)8-16(18)4-5-30(20)21/h8-12,19H,4-7,13-15H2,1-3H3
• InChIKey: IBBBVVWYULHCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
• IUPAC传统名: 20-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

登记号

• PubChem SID: 164271479
• PubChem CID: 16406145

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6515255
• LogD (pH = 7.4): 3.6823459
• Log P: 3.682753
• 摩尔折射率: 136.2809 cm^3
• 极化性: 51.691658 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds