(2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-2,15-dimethyl-14-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase编号: 206614
• 分子式: C27H44O8
• 平均质量: 496.63346
• 单一同位素质量: 496.30361837
• SMILES: C12=CC(=O)[C@H]3[C@@](C2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@]([C@H](CCC(O)(C)C)O)(O)C)O)C)O)(C[C@@H]([C@@H](C3)O)O)C
• Canonical SMILES: O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@](C12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@H](CCC(O)(C)C)O)(O)C
• InChI: InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21-,22?,24-,25+,26+,27+/m0/s1
• InChIKey: WSBAGDDNVWTLOM-KJNFSKNYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-2,15-dimethyl-14-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC传统名: (2R,4S,5R,7R,11S,14S,15R,17R)-4,5,11,17-tetrahydroxy-2,15-dimethyl-14-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one

登记号

• PubChem SID: 164262524
• PubChem CID: 16401646

理论计算性质

• Acid pKa: 13.243209
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -0.6989026
• LogD (pH = 7.4): -0.6989032
• Log P: -0.6989026
• 摩尔折射率: 130.4683 cm^3
• 极化性: 51.783863 Å^3
• 极化表面积: 158.68 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: Rare Genuine Natural Compounds