(1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

• ChemBase编号: 203963
• 分子式: C23H37NO5
• 平均质量: 407.54358
• 单一同位素质量: 407.26717329
• SMILES: [C@@]123C4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6O)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O
• InChI: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16?,17+,18?,19+,20?,21+,22+,23-/m1/s1
• InChIKey: RBSZCNOWHDHRFZ-CCIFHLGDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol
• IUPAC传统名: (1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol

登记号

• PubChem SID: 164259873
• PubChem CID: 16401028

理论计算性质

• 极化表面积: 82.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.890669
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3561134
• LogD (pH = 7.4): -3.3206995
• Log P: -0.9132254
• 摩尔折射率: 108.2862 cm^3
• 极化性: 43.517677 Å^3

分子性质

产品相关信息

• 分类: Genuine Natural Compounds