methyl (1R,10S,12S,13R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy}-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7,9(14),15,18-hexaene-13-carboxylate

• ChemBase编号: 128643
• 分子式: C39H49NO16
• 平均质量: 787.80346
• 单一同位素质量: 787.30513449
• SMILES: C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]1C[C@]([C@@H](c2c1c(c1c(c2)C(=O)c2c3c(cc(c2C1=O)O)[C@@]1([C@@H]([C@H]([C@@H](C(O3)O1)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1OC)(C)OC)OC)O)C(=O)c1c(C3=O)c2OC3O[C@@](c2cc1O)(C)[C@@H]([C@H]([C@@H]3O)N(C)C)O
• InChI: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35?,36-,37-,38+,39+/m0/s1
• InChIKey: KGTDRFCXGRULNK-UXDWQEPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,10S,12S,13R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy}-20,25-dioxahexacyclo[19.3.1.0^2,^1^9.0^5,^1^8.0^7,^1^6.0^9,^1^4]pentacosa-2,4,7,9(14),15,18-hexaene-13-carboxylate
• IUPAC传统名: nogalamycin
• 别名: Nogalamycin

登记号

• CAS号: 1404-15-5
• PubChem SID: 162222950
• PubChem CID: 9810949
• 维基百科标题: Nogalamycin

理论计算性质

• Acid pKa: 8.765459
• 质子受体: 16
• 质子供体: 5
• LogD (pH = 5.5): 1.2316054
• LogD (pH = 7.4): 2.4136612
• Log P: 2.5236783
• 摩尔折射率: 193.7436 cm^3
• 极化性: 76.878784 Å^3
• 极化表面积: 229.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 主要危害: cardiotoxic