4-[(1S,2R,14S,15R)-7,11-dihydroxy-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: 217560
• 分子式: C29H43NO10
• 平均质量: 565.65242
• 单一同位素质量: 565.28869658
• SMILES: C12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4C(C([C@H](C(O4)C)O)O)O)CC3)(CCC12)O)/C=N/O)C)O
• Canonical SMILES: O/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1OC(C)[C@@H](C(C1O)O)O
• InChI: InChI=1S/C29H43NO10/c1-15-22(32)23(33)24(34)25(39-15)40-17-3-8-27(14-30-37)19-4-7-26(2)18(16-11-21(31)38-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-37H,3-10,12-13H2,1-2H3/b30-14+/t15?,17?,18-,19-,20?,22-,23?,24?,25?,26+,27-,28?,29?/m0/s1
• InChIKey: LSWNWWZZKWJUHQ-UFWMEVIESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,14S,15R)-7,11-dihydroxy-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)-7,11-dihydroxy-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: 164273470
• PubChem CID: 16407562

理论计算性质

• Acid pKa: 7.179164
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.14456123
• LogD (pH = 7.4): -0.274039
• Log P: 0.15389127
• 摩尔折射率: 140.6082 cm^3
• 极化性: 56.36795 Å^3
• 极化表面积: 178.5 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