1-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,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: 118987
• 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@H]([C@H]4[C@@H]([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@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(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-IKEOEMBBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,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,2S,4S,5'R,6R,7S,8R,9S,12S,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
• 别名: 1-((2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-4-hydroxy-5',6a,8a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-1 '-yl)ethanone

登记号

• PubChem SID: 162107508
• PubChem CID: 16394483

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