| Properties | Image |
|---|
| MNX_ID | MNXM744865 |
 |
| reference | biggM:ptvst |
| formula | C50H46CaF2N2O8 |
| global charge | 0 |
| mol weight | 880.998 |
| InChIKey | RHGYHLPFVJEAOC-WUVPNHNWSA-L |
| InChI | InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+; |
| SMILES | O=C([O-])CC(O)CC(O)/C=C/C1=C(C2CC2)N=C2C=CC=CC2=C1C1=CC=C(F)C=C1.O=C([O-])CC(O)CC(O)/C=C/C1=C(C2CC2)N=C2C=CC=CC2=C1C1=CC=C(F)C=C1.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/b2*12-11+;/t2*18?,19?; |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:22]2[C:20](=[CH:3]1)[C:24]([C:15]1=[CH:8][CH:10]=[C:17]([F:26])[CH:9]=[CH:7]1)=[C:21](/[CH:12]=[CH:11]/[CH:18]([CH2:13][CH:19]([CH2:14][C:23](=[O:30])[OH:31])[OH:29])[OH:28])[C:25]([CH:16]1[CH2:5][CH2:6]1)=[N:27]2.[CH:32]1=[CH:33][CH:35]=[C:53]2[C:51](=[CH:34]1)[C:55]([C:46]1=[CH:39][CH:41]=[C:48]([F:57])[CH:40]=[CH:38]1)=[C:52](/[CH:43]=[CH:42]/[CH:49]([CH2:44][CH:50]([CH2:45][C:54](=[O:61])[OH:62])[OH:60])[OH:59])[C:56]([CH:47]1[CH2:36][CH2:37]1)=[N:58]2.[Ca+2:63] |
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