Paldimycin B
Paldimycin B · CAS 101411-71-6
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Paldimycin B
- CAS
- 101411-71-6
- CID
- 135565706
- IUPAC 名称
- (3S)-3-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Paldimycin B
- CAS
- 101411-71-6
- CID
- 135565706
- IUPAC 名称
- (3S)-3-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
分子属性
- 分子式
- C43H62N4O23S3
- 分子量
- 1099.2 g/mol
- 精确质量
- 1098.29669776 Da
- 单同位素质量
- 1098.29669776 Da
- XLogP
- -1.6
- 极性表面积
- 502 Ų
- 氢键供体
- 11
- 氢键受体
- 27
- 可旋转键
- 27
- 重原子数
- 73
- 净电荷
- 0
- 结构复杂度
- 2180
结构标识
- InChIKey
- HQSNXADXGQAEOU-RNMOKUSESA-N
- SMILES
- C[C@H]1[C@@]([C@H](C[C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)OC)([C@H](C)OC(=O)C(C)C)O
- InChI
- InChI=1S/C43H62N4O23S3/c1-15(2)39(60)67-18(5)43(63)17(4)66-27(10-26(43)64-9)69-33-31(52)35(42(62)11-24(51)29(44)28(34(42)53)38(58)59)68-25(12-65-21(8)50)32(33)70-40(61)30(16(3)72-13-22(36(54)55)45-19(6)48)47-41(71)73-14-23(37(56)57)46-20(7)49/h15-18,22-23,25-27,30-33,35,44,52-53,62-63H,10-14H2,1-9H3,(H,45,48)(H,46,49)(H,47,71)(H,54,55)(H,56,57)(H,58,59)/t16?,17-,18-,22-,23-,25+,26-,27-,30?,31+,32+,33-,35+,42+,43-/m0/s1