(6S,10S,13S,14S,16R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl 2,3-dihydroxy-2-methylbutanoate

• ChemBase编号: 186060
• 分子式: C37H59NO12
• 平均质量: 709.86386
• 单一同位素质量: 709.40372633
• SMILES: [C@@]123C([C@@]4([C@H](C(C5[C@@](C6N(CC5C4C3)C[C@H](CC6)C)(O)C)O)OC(=O)C(CC)C)O)[C@@H](CC3[C@](O2)(C(OC(=O)C(C(O)C)(O)C)CCC13C)O)O
• Canonical SMILES: CCC(C(=O)O[C@H]1C(O)C2C(C3[C@]1(O)C1[C@H](O)CC4C5([C@]1(C3)O[C@]4(O)C(CC5)OC(=O)C(C(O)C)(O)C)C)CN1C([C@@]2(C)O)CC[C@@H](C1)C)C
• InChI: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1
• InChIKey: LWSPRPDSPCBAKK-WNERTKKASA-N

名称和登记号

名称

• IUPAC标准名: (6S,10S,13S,14S,16R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 2,3-dihydroxy-2-methylbutanoate
• IUPAC传统名: (6S,10S,13S,14S,16R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 2,3-dihydroxy-2-methylbutanoate

登记号

• PubChem SID: 164241970
• PubChem CID: 16396458

理论计算性质

• Acid pKa: 10.817977
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -1.8165904
• LogD (pH = 7.4): -0.05670293
• Log P: 0.61785555
• 摩尔折射率: 176.9557 cm^3
• 极化性: 72.035614 Å^3
• 极化表面积: 206.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds