5-[(1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-[(3S)-4-amino-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 214766
• 分子式: C33H51N3O5
• 平均质量: 569.77514
• 单一同位素质量: 569.38287175
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1(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)CC[C@@H](CN)C
• Canonical SMILES: NC[C@H](CCC1(O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@H](C3)O)C)c1c(O)n(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C33H51N3O5/c1-18(17-34)9-14-33(27-28(38)35(5)30(40)36(6)29(27)39)19(2)26-25(41-33)16-24-22-8-7-20-15-21(37)10-12-31(20,3)23(22)11-13-32(24,26)4/h7,18-19,21-26,37-38H,8-17,34H2,1-6H3/t18-,19-,21+,22+,23-,24-,25-,26-,31-,32-,33?/m0/s1
• InChIKey: AETOFVLWNRPAPR-HGQBBTKHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-[(3S)-4-amino-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-6-yl]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-[(3S)-4-amino-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-6-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164270676
• PubChem CID: 16405444

理论计算性质

• Acid pKa: 6.964885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5160087
• LogD (pH = 7.4): 1.1428033
• Log P: 1.2283206
• 摩尔折射率: 168.6019 cm^3
• 极化性: 62.535828 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds