(1R,6S,9S,10S,14S,15S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one hydrochloride

• ChemBase编号: 119571
• 分子式: C27H44ClNO3
• 平均质量: 466.09616
• 单一同位素质量: 465.30097195
• SMILES: N12[C@H]([C@](C3C([C@H]4[C@H]([C@H]5[C@@H]([C@@]6(C(C(=O)C5)CC(CC6)O)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C.Cl
• Canonical SMILES: OC1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CCC1C2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C.Cl
• InChI: InChI=1S/C27H43NO3.ClH/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2;/h15-23,25,29,31H,4-14H2,1-3H3;1H/t15-,16?,17+,18+,19-,20?,21?,22-,23?,25-,26+,27-;/m0./s1
• InChIKey: YQZXJXQRTYZUEJ-ZJVBSTRDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S,9S,10S,14S,15S,23R,24S)-10,20-dihydroxy-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]pentacosan-17-one hydrochloride
• IUPAC传统名: (1R,6S,9S,10S,14S,15S,23R,24S)-10,20-dihydroxy-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]pentacosan-17-one hydrochloride
• 别名: (6aS,6bS,9S,9aS,12S,15bR,16aS,16bR)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(15bH)-one hydrochloride

登记号

• PubChem SID: 162107671
• PubChem CID: 51051793

理论计算性质

• Acid pKa: 14.159264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.224424
• LogD (pH = 7.4): 0.79780567
• Log P: 3.22053
• 摩尔折射率: 122.4585 cm^3
• 极化性: 48.92162 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl