(1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 218998
• 分子式: C29H42O9
• 平均质量: 534.63838
• 单一同位素质量: 534.28288292
• SMILES: [C@@]12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19+,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
• InChIKey: QBILRDAMJUPXCX-CPIIKFMBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164274908
• PubChem CID: 16408928

理论计算性质

• Acid pKa: 7.182636
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.0361311
• LogD (pH = 7.4): 0.62269914
• Log P: 1.0450495
• 摩尔折射率: 135.2758 cm^3
• 极化性: 54.34379 Å^3
• 极化表面积: 142.75 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: Genuine Natural Compounds