4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C159H222F6N6O48 — CID 161478750

IUPAC4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCOc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[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)OCCCCO[N+](=O)[O-].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)OCCOCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCCCO[N+](=O)[O-])OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C36H49NO10.C35H47NO11.C34H54N2O8.C27H36F3NO10.C27H36F3NO9/c38-29(18-15-27-10-4-3-5-11-27)19-22-32-31(33(39)26-34(32)40)12-6-1-2-7-14-36(42)47-30-20-16-28(17-21-30)23-25-45-35(41)13-8-9-24-46-37(43)44;1-44-33-23-26(35(41)45-21-9-10-22-46-36(42)43)16-20-32(33)47-34(40)14-8-3-2-7-13-28-29(31(39)24-30(28)38)19-18-27(37)17-15-25-11-5-4-6-12-25;37-29(16-15-27-10-4-3-5-11-27)17-18-31-30(32(38)26-33(31)39)13-6-1-2-7-14-34(40)43-24-9-21-35-22-19-28(20-23-35)12-8-25-44-36(41)42;28-27(29,30)19-6-5-7-21(16-19)40-18-20(32)10-11-23-22(24(33)17-25(23)34)8-3-1-2-4-9-26(35)39-14-12-38-13-15-41-31(36)37;28-27(29,30)19-8-7-9-21(16-19)39-18-20(32)12-13-23-22(24(33)17-25(23)34)10-3-1-2-4-11-26(35)38-14-5-6-15-40-31(36)37/h1,3-6,10-11,16-17,20-21,29,31-34,38-40H,2,7-9,12-15,18-19,22-26H2;2,4-7,11-12,16,20,23,27-31,37-39H,3,8-10,13-15,17-19,21-22,24H2,1H3;1,3-6,10-11,28-33,37-39H,2,7-9,12-26H2;1,3,5-7,10-11,16,20,22-25,32-34H,2,4,8-9,12-15,17-18H2;1,3,7-9,12-13,16,20,22-25,32-34H,2,4-6,10-11,14-15,17-18H2/b6-1-;7-2-;6-1-;3-1-,11-10+;3-1-,13-12+/t29-,31+,32+,33-,34+;27-,28+,29+,30-,31+;29-,30+,31+,32-,33+;2*20-,22-,23-,24+,25-/m00011/s1
InChIKeyWEBKLMCVWTTZOI-CCOCMIJLSA-N
MW3099.51 g/mol
LogP22.42
Rot. Bonds99

About 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 161478750) has the molecular formula C159H222F6N6O48 and a molecular weight of 3099.51 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID161478750
Molecular FormulaC159H222F6N6O48
Molecular Weight3099.51 g/mol
Exact Mass3097.50
IUPAC Name4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCOc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[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)OCCCCO[N+](=O)[O-].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)OCCOCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCCCO[N+](=O)[O-])OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)cc1
InChIInChI=1S/C36H49NO10.C35H47NO11.C34H54N2O8.C27H36F3NO10.C27H36F3NO9/c38-29(18-15-27-10-4-3-5-11-27)19-22-32-31(33(39)26-34(32)40)12-6-1-2-7-14-36(42)47-30-20-16-28(17-21-30)23-25-45-35(41)13-8-9-24-46-37(43)44;1-44-33-23-26(35(41)45-21-9-10-22-46-36(42)43)16-20-32(33)47-34(40)14-8-3-2-7-13-28-29(31(39)24-30(28)38)19-18-27(37)17-15-25-11-5-4-6-12-25;37-29(16-15-27-10-4-3-5-11-27)17-18-31-30(32(38)26-33(31)39)13-6-1-2-7-14-34(40)43-24-9-21-35-22-19-28(20-23-35)12-8-25-44-36(41)42;28-27(29,30)19-6-5-7-21(16-19)40-18-20(32)10-11-23-22(24(33)17-25(23)34)8-3-1-2-4-9-26(35)39-14-12-38-13-15-41-31(36)37;28-27(29,30)19-8-7-9-21(16-19)39-18-20(32)12-13-23-22(24(33)17-25(23)34)10-3-1-2-4-11-26(35)38-14-5-6-15-40-31(36)37/h1,3-6,10-11,16-17,20-21,29,31-34,38-40H,2,7-9,12-15,18-19,22-26H2;2,4-7,11-12,16,20,23,27-31,37-39H,3,8-10,13-15,17-19,21-22,24H2,1H3;1,3-6,10-11,28-33,37-39H,2,7-9,12-26H2;1,3,5-7,10-11,16,20,22-25,32-34H,2,4,8-9,12-15,17-18H2;1,3,7-9,12-13,16,20,22-25,32-34H,2,4-6,10-11,14-15,17-18H2/b6-1-;7-2-;6-1-;3-1-,11-10+;3-1-,13-12+/t29-,31+,32+,33-,34+;27-,28+,29+,30-,31+;29-,30+,31+,32-,33+;2*20-,22-,23-,24+,25-/m00011/s1
InChIKeyWEBKLMCVWTTZOI-CCOCMIJLSA-N
XLogP22.42
TPSA789.56 Ų
H-Bond Donors15
H-Bond Acceptors49
Rotatable Bonds99
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003099.51
LogP ≤ 522.42
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1049

Analyze 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

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
3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
CID 11158237
2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90842261
[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 58963235
2-nitrooxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 11432777
[4-[2-[5-(dihydroxyamino)oxypentanoyloxy]ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669058
4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate
CID 91140460
4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
CID 15941437
[3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 58963211
2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 58963226
4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;2-(2-nitrooxyethylsulfanyl)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;[2-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;[3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;[4-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;[2-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;[3-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 160919389
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 161478750) is 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[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)OCCCCO[N+](=O)[O-].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)OCCOCCO[N+](=O)[O-].O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCN1CCC(CCCO[N+](=O)[O-])CC1.O=C(CCCCO[N+](=O)[O-])OCCc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)cc1.
What is the InChIKey of 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is WEBKLMCVWTTZOI-CCOCMIJLSA-N. The full InChI is InChI=1S/C36H49NO10.C35H47NO11.C34H54N2O8.C27H36F3NO10.C27H36F3NO9/c38-29(18-15-27-10-4-3-5-11-27)19-22-32-31(33(39)26-34(32)40)12-6-1-2-7-14-36(42)47-30-20-16-28(17-21-30)23-25-45-35(41)13-8-9-24-46-37(43)44;1-44-33-23-26(35(41)45-21-9-10-22-46-36(42)43)16-20-32(33)47-34(40)14-8-3-2-7-13-28-29(31(39)24-30(28)38)19-18-27(37)17-15-25-11-5-4-6-12-25;37-29(16-15-27-10-4-3-5-11-27)17-18-31-30(32(38)26-33(31)39)13-6-1-2-7-14-34(40)43-24-9-21-35-22-19-28(20-23-35)12-8-25-44-36(41)42;28-27(29,30)19-6-5-7-21(16-19)40-18-20(32)10-11-23-22(24(33)17-25(23)34)8-3-1-2-4-9-26(35)39-14-12-38-13-15-41-31(36)37;28-27(29,30)19-8-7-9-21(16-19)39-18-20(32)12-13-23-22(24(33)17-25(23)34)10-3-1-2-4-11-26(35)38-14-5-6-15-40-31(36)37/h1,3-6,10-11,16-17,20-21,29,31-34,38-40H,2,7-9,12-15,18-19,22-26H2;2,4-7,11-12,16,20,23,27-31,37-39H,3,8-10,13-15,17-19,21-22,24H2,1H3;1,3-6,10-11,28-33,37-39H,2,7-9,12-26H2;1,3,5-7,10-11,16,20,22-25,32-34H,2,4,8-9,12-15,17-18H2;1,3,7-9,12-13,16,20,22-25,32-34H,2,4-6,10-11,14-15,17-18H2/b6-1-;7-2-;6-1-;3-1-,11-10+;3-1-,13-12+/t29-,31+,32+,33-,34+;27-,28+,29+,30-,31+;29-,30+,31+,32-,33+;2*20-,22-,23-,24+,25-/m00011/s1.
What are the key properties of 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 3099.51 g/mol, XLogP of 22.42, 99 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 4-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-3-methoxybenzoate;4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate;[4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;3-[4-(3-nitrooxypropyl)piperidin-1-yl]propyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 161478750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).