(1R,6S,9S,10S,11S,14S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione

• ChemBase编号: 184259
• 分子式: C27H41NO3
• 平均质量: 427.61934
• 单一同位素质量: 427.30864418
• SMILES: N12[C@H]([C@]([C@@H]3C([C@H]4[C@H](C5[C@@H]([C@@]6([C@@H](C(=O)C5)CC(=O)CC6)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)CC1[C@@H]([C@]2(C)O)CC[C@@H]2[C@H]1C[C@H]1C2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C27H41NO3/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/h15,17-23,25,31H,4-14H2,1-3H3/t15-,17+,18+,19?,20?,21-,22-,23+,25-,26+,27-/m0/s1
• InChIKey: HIDAYMRWVVNXAO-QPZRWEJDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S,9S,10S,11S,14S,18S,23R,24S)-10-hydroxy-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-17,20-dione
• IUPAC传统名: (1R,6S,9S,10S,11S,14S,18S,23R,24S)-10-hydroxy-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-17,20-dione

登记号

• PubChem SID: 164240169
• PubChem CID: 16395931

理论计算性质

• Acid pKa: 14.197056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15591393
• LogD (pH = 7.4): 1.6694006
• Log P: 3.4280307
• 摩尔折射率: 121.4304 cm^3
• 极化性: 48.374714 Å^3
• 极化表面积: 57.61 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

• 分类: Rare Genuine Natural Compounds