(1S,5R,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-one

• ChemBase编号: 205351
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: [C@]123[C@]4([C@@H](Cc5c1c(O[C@H]2C(=O)C=C4)c(cc5)OC)N(CC3)C)O
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@]4(O)C=CC1=O)C
• InChI: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18+/m1/s1
• InChIKey: YYCRAERBSFHMPL-QCSYZSNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-one
• IUPAC传统名: (1S,5R,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-one

登记号

• PubChem SID: 164261261
• PubChem CID: 11862466

理论计算性质

• Acid pKa: 13.153089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3291483
• LogD (pH = 7.4): 0.43997902
• Log P: 1.1885964
• 摩尔折射率: 84.9811 cm^3
• 极化性: 32.775665 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds