Maytansinoid DM21
Maytansinoid DM21 · CAS 2243689-80-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Maytansinoid DM21
- CAS
- 2243689-80-5
- CID
- 162642769
- IUPAC 名称
- [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Maytansinoid DM21
- CAS
- 2243689-80-5
- CID
- 162642769
- IUPAC 名称
- [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate
分子属性
- 分子式
- C58H83ClN8O16S
- 分子量
- 1215.8 g/mol
- 精确质量
- 1214.5336275 Da
- 单同位素质量
- 1214.5336275 Da
- XLogP
- 2.6
- 极性表面积
- 336 Ų
- 氢键供体
- 6
- 氢键受体
- 17
- 可旋转键
- 26
- 重原子数
- 84
- 净电荷
- 0
- 结构复杂度
- 2470
结构标识
- InChIKey
- SJIJPSFCGJDQNG-JKHFOZOJSA-N
- SMILES
- C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCCCCSCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN5C(=O)C=CC5=O)C)\C)OC)(NC(=O)O2)O
- InChI
- InChI=1S/C58H83ClN8O16S/c1-33-19-18-20-43(80-11)58(78)31-42(81-56(77)64-58)34(2)51-57(7,83-51)44(30-49(72)66(9)40-28-39(27-33)29-41(79-10)50(40)59)82-55(76)38(6)65(8)46(69)22-15-13-17-26-84-32-60-52(73)35(3)62-54(75)37(5)63-53(74)36(4)61-45(68)21-14-12-16-25-67-47(70)23-24-48(67)71/h18-20,23-24,28-29,34-38,42-44,51,78H,12-17,21-22,25-27,30-32H2,1-11H3,(H,60,73)(H,61,68)(H,62,75)(H,63,74)(H,64,77)/b20-18+,33-19+/t34-,35+,36+,37-,38+,42+,43-,44+,51+,57+,58+/m1/s1