5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid

C131H192BrCl3F2O28S6 — CID 160660544

IUPAC5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC/C=C1\C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.CC(C)=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Br)C[C@H]1O.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1Cl.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1F.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O
InChIInChI=1S/C24H36O5S.C23H34O5S.C21H31BrO5S.C21H30Cl2O4S.C21H30ClFO4S.C21H31FO5S/c1-15(2)21-14-22(27)20(12-10-17(26)7-4-6-16(3)25)19(21)9-5-8-18-11-13-23(30-18)24(28)29;1-3-16-14-21(26)20(12-10-17(25)7-4-6-15(2)24)19(16)9-5-8-18-11-13-22(29-18)23(27)28;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27;2*1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h10-13,16-17,19-20,22,25-27H,4-9,14H2,1-3H3,(H,28,29);3,10-13,15,17,19-21,24-26H,4-9,14H2,1-2H3,(H,27,28);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27);2*8-11,13-14,16-19,24-25H,2-7,12H2,1H3,(H,26,27);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/b12-10+;12-10+,16-3+;4*10-8+/t16-,17+,19-,20-,22-;15-,17+,19+,20-,21-;4*13-,14+,16-,17-,18-,19-/m111111/s1
InChIKeyRLPPUTZUCXFHFY-WKRLKIOGSA-N
MW2631.61 g/mol
LogP26.23
Rot. Bonds66

About 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 160660544) has the molecular formula C131H192BrCl3F2O28S6 and a molecular weight of 2631.61 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID160660544
Molecular FormulaC131H192BrCl3F2O28S6
Molecular Weight2631.61 g/mol
Exact Mass2627.01
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC/C=C1\C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.CC(C)=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Br)C[C@H]1O.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1Cl.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1F.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O
InChIInChI=1S/C24H36O5S.C23H34O5S.C21H31BrO5S.C21H30Cl2O4S.C21H30ClFO4S.C21H31FO5S/c1-15(2)21-14-22(27)20(12-10-17(26)7-4-6-16(3)25)19(21)9-5-8-18-11-13-23(30-18)24(28)29;1-3-16-14-21(26)20(12-10-17(25)7-4-6-15(2)24)19(16)9-5-8-18-11-13-22(29-18)23(27)28;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27;2*1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h10-13,16-17,19-20,22,25-27H,4-9,14H2,1-3H3,(H,28,29);3,10-13,15,17,19-21,24-26H,4-9,14H2,1-2H3,(H,27,28);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27);2*8-11,13-14,16-19,24-25H,2-7,12H2,1H3,(H,26,27);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/b12-10+;12-10+,16-3+;4*10-8+/t16-,17+,19-,20-,22-;15-,17+,19+,20-,21-;4*13-,14+,16-,17-,18-,19-/m111111/s1
InChIKeyRLPPUTZUCXFHFY-WKRLKIOGSA-N
XLogP26.23
TPSA547.48 Ų
H-Bond Donors22
H-Bond Acceptors28
Rotatable Bonds66
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002631.61
LogP ≤ 526.23
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid (CID 160660544) is 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid is C/C=C1\C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.CC(C)=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCc1ccc(C(=O)O)s1.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Br)C[C@H]1O.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1Cl.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1F.C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is RLPPUTZUCXFHFY-WKRLKIOGSA-N. The full InChI is InChI=1S/C24H36O5S.C23H34O5S.C21H31BrO5S.C21H30Cl2O4S.C21H30ClFO4S.C21H31FO5S/c1-15(2)21-14-22(27)20(12-10-17(26)7-4-6-16(3)25)19(21)9-5-8-18-11-13-23(30-18)24(28)29;1-3-16-14-21(26)20(12-10-17(25)7-4-6-15(2)24)19(16)9-5-8-18-11-13-22(29-18)23(27)28;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27;2*1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27;1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h10-13,16-17,19-20,22,25-27H,4-9,14H2,1-3H3,(H,28,29);3,10-13,15,17,19-21,24-26H,4-9,14H2,1-2H3,(H,27,28);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27);2*8-11,13-14,16-19,24-25H,2-7,12H2,1H3,(H,26,27);8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/b12-10+;12-10+,16-3+;4*10-8+/t16-,17+,19-,20-,22-;15-,17+,19+,20-,21-;4*13-,14+,16-,17-,18-,19-/m111111/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 2631.61 g/mol, XLogP of 26.23, 66 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-bromo-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-3,5-dichloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5E)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;5-[3-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-propan-2-ylidenecyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 160660544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).