(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(2E)-2-methylbut-2-enamido]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

• ChemBase编号: 73270
• 分子式: C45H53NO14
• 平均质量: 831.90062
• 单一同位素质量: 831.34660538
• SMILES: c1cccc(c1)[C@@H]([C@H](C(=O)O[C@H]1C[C@@]2(C(C(=C1C)[C@H](C(=O)[C@]1([C@H]([C@]3([C@@H](C[C@@H]1O)OC3)OC(=O)C)[C@@H]2OC(=O)c1ccccc1)C)OC(=O)C)(C)C)O)O)NC(=O)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)\C
• InChI: InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
• InChIKey: DBXFAPJCZABTDR-UJLUYDJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(2E)-2-methylbut-2-enamido]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
• IUPAC传统名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(2E)-2-methylbut-2-enamido]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
• 别名: Cephalomannine

登记号

• CAS号: 71610-00-9
• PubChem SID: 162038190
• PubChem CID: 6436208

理论计算性质

• Acid pKa: 10.363954
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 3.2230601
• LogD (pH = 7.4): 3.2226717
• Log P: 3.223144
• 摩尔折射率: 212.3023 cm^3
• 极化性: 84.30143 Å^3
• 极化表面积: 221.29 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2408

Biological Activity:
Cephalomannine is an active anti-cancer agent obtained from Taxus yunnanensis and has an antineoplastic effect on tumors found in mice. Cephalomannine is a chemotherapy drug that is given as a treatment for some types of cancer. Cephalomannine is most commonly used to treat non-small cell lung cancer. References on Cephalomannine[1] J Sep Sci., 2009 May, 32(9):1284-93[2] Rapid Commun Mass Spectrom. , 2006, 20(11):1731-5

参考文献

• Sun R et al. J Sep Sci. 2009 May; 32(9):1284-93.