4-[(1S,2R,14S,15R,17R)-7,11,17-trihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-5-{[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 217051
• 分子式: C29H43NO11
• 平均质量: 581.65182
• 单一同位素质量: 581.2836112
• SMILES: [C@@]12(C(C3[C@@H]([C@@]4(C(CC(OC5C(C([C@H](C(O5)C)O)O)O)CC4)(CC3)O)/C=N/O)[C@@H](C2)O)(CC[C@H]1C1=CC(=O)OC1)O)C
• Canonical SMILES: O/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1[C@H](O)C[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1OC(C)[C@@H](C(C1O)O)O
• InChI: InChI=1S/C29H43NO11/c1-14-22(33)23(34)24(35)25(40-14)41-16-3-6-27(13-30-38)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)39-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-38H,3-8,10-12H2,1-2H3/b30-13+/t14?,16?,17-,18?,19+,21+,22-,23?,24?,25?,26+,27-,28?,29?/m0/s1
• InChIKey: JXKZGAJVBPKPPG-WHALMKJGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,14S,15R,17R)-7,11,17-trihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-5-{[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,14S,15R,17R)-7,11,17-trihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-5-{[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164272961
• PubChem CID: 16407188

理论计算性质

• Acid pKa: 7.1770854
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -1.1642092
• LogD (pH = 7.4): -1.5849872
• Log P: -1.1548735
• 摩尔折射率: 142.2007 cm^3
• 极化性: 57.04047 Å^3
• 极化表面积: 198.73 Å^2
• 可自由旋转的化学键: 4
• 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