6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol

• ChemBase编号: 130134
• 分子式: C27H43NO8
• 平均质量: 509.63222
• 单一同位素质量: 509.29886734
• SMILES: CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O
• Canonical SMILES: CC1CCC2N(C1)CC1C(C2(C)O)(O)C(O)CC2(C1(O)CC13C2CCC2C3(C)CCC(C2(O1)O)O)O
• InChI: InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3
• InChIKey: MZHXYVMEVBEFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosane-1,10,11,12,14,22,23-heptol
• IUPAC传统名: cevin
• 别名: Protocevine; 4,9-epoxy- cevane- 3-beta,4-beta,12,14,16-beta,17,20-heptol; Veracevine

登记号

• CAS号: 5876-23-3
• PubChem SID: 162224418
• PubChem CID: 442986; 264634
• CHEMBL: 2023796
• 维基百科标题: Veracevine

理论计算性质

• Acid pKa: 10.907468
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -4.4245653
• LogD (pH = 7.4): -2.7409143
• Log P: -1.3530911
• 摩尔折射率: 127.7624 cm^3
• 极化性: 52.02619 Å^3
• 极化表面积: 154.08 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false