(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-en-16-yl acetate

• ChemBase编号: 119386
• 分子式: C29H45NO3
• 平均质量: 455.6725
• 单一同位素质量: 455.33994431
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H](C1(O2)NC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CCC2(NC1)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)OC(=O)C)C
• InChI: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29?/m1/s1
• InChIKey: MCQNPWNREVNWDQ-KYOMLBQKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-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-16-yl acetate
• IUPAC传统名: (1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-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-16-yl acetate
• 别名: (4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-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]-4-yl acetate

登记号

• PubChem SID: 162107559
• PubChem CID: 16394543

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8728851
• LogD (pH = 7.4): 2.9394002
• Log P: 5.051003
• 摩尔折射率: 131.0983 cm^3
• 极化性: 52.512474 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false