(1R,2S,9S,10S,14S,17Z,24S)-17-(hydroxyimino)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,20-diol

• ChemBase编号: 119625
• 分子式: C27H44N2O3
• 平均质量: 444.64986
• 单一同位素质量: 444.33519328
• SMILES: N12[C@H]([C@](C3[C@H]([C@H]4[C@H](C5[C@@H](C6(C(/C(=N\O)/C5)CC(CC6)O)C)C4)CC3)C1)(O)C)CCC(C2)C
• Canonical SMILES: O/N=C\1/CC2[C@@H]3CCC4[C@H]([C@@H]3C[C@@H]2C2(C1CC(O)CC2)C)CN1[C@H]([C@@]4(C)O)CCC(C1)C
• InChI: InChI=1S/C27H44N2O3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-29(25)13-15)11-22-19(17)12-24(28-32)23-10-16(30)8-9-26(22,23)2/h15-23,25,30-32H,4-14H2,1-3H3/b28-24-/t15?,16?,17-,18-,19?,20+,21?,22+,23?,25+,26?,27+/m1/s1
• InChIKey: UVCZBQKGSYAGJD-RRLSCDAMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9S,10S,14S,17Z,24S)-17-(hydroxyimino)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-10,20-diol
• IUPAC传统名: (1R,2S,9S,10S,14S,17Z,24S)-17-(hydroxyimino)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-10,20-diol
• 别名: (6aS,6bS,9S,9aS,15aS,15bR,16aS,Z)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(15bH)-one oxime

登记号

• PubChem SID: 162107841
• PubChem CID: 16394607

理论计算性质

• Acid pKa: 11.279277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25956884
• LogD (pH = 7.4): 0.23725024
• Log P: 2.840865
• 摩尔折射率: 126.2802 cm^3
• 极化性: 50.2687 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true