丰原素
Fengycin · CAS 102577-03-7
- 中文名
- 丰原素
- 中文别名
- 暂无
- 英文名
- Fengycin
- CAS
- 102577-03-7
- CID
- 443591
- IUPAC 名称
- (4S)-5-[[(2R)-5-amino-1-[[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
名称与编号
- 中文名
- 丰原素
- 中文别名
- 暂无
- 英文名
- Fengycin
- CAS
- 102577-03-7
- CID
- 443591
- IUPAC 名称
- (4S)-5-[[(2R)-5-amino-1-[[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
分子属性
- 分子式
- C72H110N12O20
- 分子量
- 1463.7 g/mol
- 精确质量
- 1462.79593394 Da
- 单同位素质量
- 1462.79593394 Da
- XLogP
- 2.5
- 极性表面积
- 513 Ų
- 氢键供体
- 16
- 氢键受体
- 21
- 可旋转键
- 36
- 重原子数
- 104
- 净电荷
- 0
- 结构复杂度
- 2820
结构标识
- InChIKey
- CUOJDWBMJMRDHN-RLLVTFBRSA-N
- SMILES
- CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(C=C2)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)[C@H](C)CC)O
- InChI
- InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50-,51+,52+,53+,54+,55-,56+,61+,62+/m1/s1