1-[(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-en-1'-yl]ethan-1-one

• ChemBase编号: 205280
• 分子式: C29H45NO3
• 平均质量: 455.6725
• 单一同位素质量: 455.33994431
• SMILES: [C@]12(N(C(=O)C)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3(C([C@H]4C([C@@]5(C(=CC4)C[C@H](CC5)O)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: C[C@@H]1CC[C@@]2(N(C1)C(=O)C)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3/t17-,18+,21+,22-,23?,24?,25+,26+,27+,28+,29-/m1/s1
• InChIKey: JXAZKNVJWYDQJY-BWWQKHPOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-1'-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-1'-yl]ethanone

登记号

• PubChem SID: 164261190
• PubChem CID: 16401331

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2198186
• LogD (pH = 7.4): 4.21982
• Log P: 4.21982
• 摩尔折射率: 131.5127 cm^3
• 极化性: 52.046036 Å^3
• 极化表面积: 49.77 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

• 简要说明: Racemic
• 分类: Genuine Natural Compounds