4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate

C199H263Cl2F12N13O62 — CID 158666699

IUPAC4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
SMILESCC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCC(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCOCCO[N+](=O)[O-]
InChIInChI=1S/C38H47F3N2O13.C38H47F3N2O12.C37H45F3N2O12.C34H50F3N3O8.C26H37ClN2O9.C26H37ClN2O8/c1-24(36(48)56-33-17-14-25(20-34(33)52-2)37(49)53-18-7-8-19-55-43(50)51)42-35(47)13-6-4-3-5-12-29-30(32(46)22-31(29)45)16-15-27(44)23-54-28-11-9-10-26(21-28)38(39,40)41;1-25(37(49)55-29-16-13-26(14-17-29)19-21-52-36(48)12-7-20-54-43(50)51)42-35(47)11-5-3-2-4-10-31-32(34(46)23-33(31)45)18-15-28(44)24-53-30-9-6-8-27(22-30)38(39,40)41;38-37(39,40)26-7-5-8-29(21-26)52-24-27(43)14-17-31-30(32(44)22-33(31)45)9-3-1-2-4-10-34(46)41-23-36(48)54-28-15-12-25(13-16-28)18-20-51-35(47)11-6-19-53-42(49)50;35-34(36,37)26-9-5-10-28(22-26)47-24-27(41)13-14-30-29(31(42)23-32(30)43)11-3-1-2-4-12-33(44)38-17-7-18-39-19-15-25(16-20-39)8-6-21-48-40(45)46;27-19-6-5-7-21(16-19)37-18-20(30)10-11-23-22(24(31)17-25(23)32)8-3-1-2-4-9-26(33)28-12-13-36-14-15-38-29(34)35;27-19-8-7-9-21(16-19)36-18-20(30)12-13-23-22(24(31)17-25(23)32)10-3-1-2-4-11-26(33)28-14-5-6-15-37-29(34)35/h3,5,9-11,14-17,20-21,24,27,29-32,44-46H,4,6-8,12-13,18-19,22-23H2,1-2H3,(H,42,47);2,4,6,8-9,13-18,22,25,28,31-34,44-46H,3,5,7,10-12,19-21,23-24H2,1H3,(H,42,47);1,3,5,7-8,12-17,21,27,30-33,43-45H,2,4,6,9-11,18-20,22-24H2,(H,41,46);1,3,5,9-10,13-14,22,25,27,29-32,41-43H,2,4,6-8,11-12,15-21,23-24H2,(H,38,44);1,3,5-7,10-11,16,20,22-25,30-32H,2,4,8-9,12-15,17-18H2,(H,28,33);1,3,7-9,12-13,16,20,22-25,30-32H,2,4-6,10-11,14-15,17-18H2,(H,28,33)/b5-3-,16-15+;4-2-,18-15+;3-1-,17-14+;3-1-,14-13+;3-1-,11-10+;3-1-,13-12+/t24?,27-,29-,30-,31+,32-;25?,28-,31-,32-,33+,34-;27-,30-,31-,32+,33-;27-,29-,30-,31+,32-;2*20-,22-,23-,24+,25-/m111111/s1
InChIKeyIDLHFEJMDPKISO-HTBDUGABSA-N
MW4128.20 g/mol
LogP24.02
Rot. Bonds121

About 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate

4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate (PubChem CID 158666699) has the molecular formula C199H263Cl2F12N13O62 and a molecular weight of 4128.20 g/mol. Its IUPAC name is 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate.

Molecular Properties

Compound Name4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
PubChem CID158666699
Molecular FormulaC199H263Cl2F12N13O62
Molecular Weight4128.20 g/mol
Exact Mass4124.70
IUPAC Name4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
SMILESCC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCC(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCOCCO[N+](=O)[O-]
InChIInChI=1S/C38H47F3N2O13.C38H47F3N2O12.C37H45F3N2O12.C34H50F3N3O8.C26H37ClN2O9.C26H37ClN2O8/c1-24(36(48)56-33-17-14-25(20-34(33)52-2)37(49)53-18-7-8-19-55-43(50)51)42-35(47)13-6-4-3-5-12-29-30(32(46)22-31(29)45)16-15-27(44)23-54-28-11-9-10-26(21-28)38(39,40)41;1-25(37(49)55-29-16-13-26(14-17-29)19-21-52-36(48)12-7-20-54-43(50)51)42-35(47)11-5-3-2-4-10-31-32(34(46)23-33(31)45)18-15-28(44)24-53-30-9-6-8-27(22-30)38(39,40)41;38-37(39,40)26-7-5-8-29(21-26)52-24-27(43)14-17-31-30(32(44)22-33(31)45)9-3-1-2-4-10-34(46)41-23-36(48)54-28-15-12-25(13-16-28)18-20-51-35(47)11-6-19-53-42(49)50;35-34(36,37)26-9-5-10-28(22-26)47-24-27(41)13-14-30-29(31(42)23-32(30)43)11-3-1-2-4-12-33(44)38-17-7-18-39-19-15-25(16-20-39)8-6-21-48-40(45)46;27-19-6-5-7-21(16-19)37-18-20(30)10-11-23-22(24(31)17-25(23)32)8-3-1-2-4-9-26(33)28-12-13-36-14-15-38-29(34)35;27-19-8-7-9-21(16-19)36-18-20(30)12-13-23-22(24(31)17-25(23)32)10-3-1-2-4-11-26(33)28-14-5-6-15-37-29(34)35/h3,5,9-11,14-17,20-21,24,27,29-32,44-46H,4,6-8,12-13,18-19,22-23H2,1-2H3,(H,42,47);2,4,6,8-9,13-18,22,25,28,31-34,44-46H,3,5,7,10-12,19-21,23-24H2,1H3,(H,42,47);1,3,5,7-8,12-17,21,27,30-33,43-45H,2,4,6,9-11,18-20,22-24H2,(H,41,46);1,3,5,9-10,13-14,22,25,27,29-32,41-43H,2,4,6-8,11-12,15-21,23-24H2,(H,38,44);1,3,5-7,10-11,16,20,22-25,30-32H,2,4,8-9,12-15,17-18H2,(H,28,33);1,3,7-9,12-13,16,20,22-25,30-32H,2,4-6,10-11,14-15,17-18H2,(H,28,33)/b5-3-,16-15+;4-2-,18-15+;3-1-,17-14+;3-1-,14-13+;3-1-,11-10+;3-1-,13-12+/t24?,27-,29-,30-,31+,32-;25?,28-,31-,32-,33+,34-;27-,30-,31-,32+,33-;27-,29-,30-,31+,32-;2*20-,22-,23-,24+,25-/m111111/s1
InChIKeyIDLHFEJMDPKISO-HTBDUGABSA-N
XLogP24.02
TPSA1087.84 Ų
H-Bond Donors24
H-Bond Acceptors63
Rotatable Bonds121
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004128.20
LogP ≤ 524.02
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1063

Analyze 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate with MolForge

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What is the IUPAC name of 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?
The IUPAC name of 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate (CID 158666699) is 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate.
What is the SMILES notation for 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?
The canonical SMILES for 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate is CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCC(=O)Oc1ccc(CCOC(=O)CCCO[N+](=O)[O-])cc1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCOCCO[N+](=O)[O-].
What is the InChIKey of 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?
The InChIKey is IDLHFEJMDPKISO-HTBDUGABSA-N. The full InChI is InChI=1S/C38H47F3N2O13.C38H47F3N2O12.C37H45F3N2O12.C34H50F3N3O8.C26H37ClN2O9.C26H37ClN2O8/c1-24(36(48)56-33-17-14-25(20-34(33)52-2)37(49)53-18-7-8-19-55-43(50)51)42-35(47)13-6-4-3-5-12-29-30(32(46)22-31(29)45)16-15-27(44)23-54-28-11-9-10-26(21-28)38(39,40)41;1-25(37(49)55-29-16-13-26(14-17-29)19-21-52-36(48)12-7-20-54-43(50)51)42-35(47)11-5-3-2-4-10-31-32(34(46)23-33(31)45)18-15-28(44)24-53-30-9-6-8-27(22-30)38(39,40)41;38-37(39,40)26-7-5-8-29(21-26)52-24-27(43)14-17-31-30(32(44)22-33(31)45)9-3-1-2-4-10-34(46)41-23-36(48)54-28-15-12-25(13-16-28)18-20-51-35(47)11-6-19-53-42(49)50;35-34(36,37)26-9-5-10-28(22-26)47-24-27(41)13-14-30-29(31(42)23-32(30)43)11-3-1-2-4-12-33(44)38-17-7-18-39-19-15-25(16-20-39)8-6-21-48-40(45)46;27-19-6-5-7-21(16-19)37-18-20(30)10-11-23-22(24(31)17-25(23)32)8-3-1-2-4-9-26(33)28-12-13-36-14-15-38-29(34)35;27-19-8-7-9-21(16-19)36-18-20(30)12-13-23-22(24(31)17-25(23)32)10-3-1-2-4-11-26(33)28-14-5-6-15-37-29(34)35/h3,5,9-11,14-17,20-21,24,27,29-32,44-46H,4,6-8,12-13,18-19,22-23H2,1-2H3,(H,42,47);2,4,6,8-9,13-18,22,25,28,31-34,44-46H,3,5,7,10-12,19-21,23-24H2,1H3,(H,42,47);1,3,5,7-8,12-17,21,27,30-33,43-45H,2,4,6,9-11,18-20,22-24H2,(H,41,46);1,3,5,9-10,13-14,22,25,27,29-32,41-43H,2,4,6-8,11-12,15-21,23-24H2,(H,38,44);1,3,5-7,10-11,16,20,22-25,30-32H,2,4,8-9,12-15,17-18H2,(H,28,33);1,3,7-9,12-13,16,20,22-25,30-32H,2,4-6,10-11,14-15,17-18H2,(H,28,33)/b5-3-,16-15+;4-2-,18-15+;3-1-,17-14+;3-1-,14-13+;3-1-,11-10+;3-1-,13-12+/t24?,27-,29-,30-,31+,32-;25?,28-,31-,32-,33+,34-;27-,30-,31-,32+,33-;27-,29-,30-,31+,32-;2*20-,22-,23-,24+,25-/m111111/s1.
What are the key properties of 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?
4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate has a molecular weight of 4128.20 g/mol, XLogP of 24.02, 121 rotatable bonds, 24 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]butyl nitrate;2-[2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]ethoxy]ethyl nitrate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxyphenyl]ethyl 4-nitrooxybutanoate;2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-nitrooxybutanoate;3-[1-[3-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate;4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate is sourced from PubChem (CID 158666699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).