5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C152H187Cl18NO26S6 — CID 159152098

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCC(O)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCC(O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCN(CCO)C(=O)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(OCC1(CO)COCOC1)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C29H38Cl3NO5S.C27H33Cl3O6S.C26H33Cl3O5S.C25H31Cl3O4S.C24H29Cl3O3S.C21H23Cl3O3S/c1-2-11-33(12-13-34)28(36)10-14-38-29(37)27-9-7-22(39-27)4-3-5-23-24(26(35)18-25(23)32)8-6-19-15-20(30)17-21(31)16-19;28-18-8-17(9-19(29)10-18)4-6-22-21(23(30)11-24(22)32)3-1-2-20-5-7-25(37-20)26(33)36-15-27(12-31)13-34-16-35-14-27;1-2-26(33,14-30)15-34-25(32)24-9-7-19(35-24)4-3-5-20-21(23(31)13-22(20)29)8-6-16-10-17(27)12-18(28)11-16;1-2-18(29)14-32-25(31)24-9-7-19(33-24)4-3-5-20-21(23(30)13-22(20)28)8-6-15-10-16(26)12-17(27)11-15;1-2-10-30-24(29)23-9-7-18(31-23)4-3-5-19-20(22(28)14-21(19)27)8-6-15-11-16(25)13-17(26)12-15;22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h7,9,15-17,23-26,34-35H,2-6,8,10-14,18H2,1H3;5,7-10,21-24,31-32H,1-4,6,11-16H2;7,9-12,20-23,30-31,33H,2-6,8,13-15H2,1H3;7,9-12,18,20-23,29-30H,2-6,8,13-14H2,1H3;7,9,11-13,19-22,28H,2-6,8,10,14H2,1H3;5,7-10,16-19,25H,1-4,6,11H2,(H,26,27)/t23-,24-,25-,26-;21-,22-,23-,24-;20-,21-,22-,23-,26?;18?,20-,21-,22-,23-;19-,20-,21-,22-;16-,17-,18-,19-/m111111/s1
InChIKeyKJKSJCXFSFVWRA-LXGQCYEWSA-N
MW3274.70 g/mol
LogP38.09
Rot. Bonds67

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 159152098) has the molecular formula C152H187Cl18NO26S6 and a molecular weight of 3274.70 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID159152098
Molecular FormulaC152H187Cl18NO26S6
Molecular Weight3274.70 g/mol
Exact Mass3263.61
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCC(O)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCC(O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCN(CCO)C(=O)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(OCC1(CO)COCOC1)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C29H38Cl3NO5S.C27H33Cl3O6S.C26H33Cl3O5S.C25H31Cl3O4S.C24H29Cl3O3S.C21H23Cl3O3S/c1-2-11-33(12-13-34)28(36)10-14-38-29(37)27-9-7-22(39-27)4-3-5-23-24(26(35)18-25(23)32)8-6-19-15-20(30)17-21(31)16-19;28-18-8-17(9-19(29)10-18)4-6-22-21(23(30)11-24(22)32)3-1-2-20-5-7-25(37-20)26(33)36-15-27(12-31)13-34-16-35-14-27;1-2-26(33,14-30)15-34-25(32)24-9-7-19(35-24)4-3-5-20-21(23(31)13-22(20)29)8-6-16-10-17(27)12-18(28)11-16;1-2-18(29)14-32-25(31)24-9-7-19(33-24)4-3-5-20-21(23(30)13-22(20)28)8-6-15-10-16(26)12-17(27)11-15;1-2-10-30-24(29)23-9-7-18(31-23)4-3-5-19-20(22(28)14-21(19)27)8-6-15-11-16(25)13-17(26)12-15;22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h7,9,15-17,23-26,34-35H,2-6,8,10-14,18H2,1H3;5,7-10,21-24,31-32H,1-4,6,11-16H2;7,9-12,20-23,30-31,33H,2-6,8,13-15H2,1H3;7,9-12,18,20-23,29-30H,2-6,8,13-14H2,1H3;7,9,11-13,19-22,28H,2-6,8,10,14H2,1H3;5,7-10,16-19,25H,1-4,6,11H2,(H,26,27)/t23-,24-,25-,26-;21-,22-,23-,24-;20-,21-,22-,23-,26?;18?,20-,21-,22-,23-;19-,20-,21-,22-;16-,17-,18-,19-/m111111/s1
InChIKeyKJKSJCXFSFVWRA-LXGQCYEWSA-N
XLogP38.09
TPSA430.10 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds67
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003274.70
LogP ≤ 538.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 159152098) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CCC(O)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCC(O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCN(CCO)C(=O)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.CCCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.O=C(OCC1(CO)COCOC1)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is KJKSJCXFSFVWRA-LXGQCYEWSA-N. The full InChI is InChI=1S/C29H38Cl3NO5S.C27H33Cl3O6S.C26H33Cl3O5S.C25H31Cl3O4S.C24H29Cl3O3S.C21H23Cl3O3S/c1-2-11-33(12-13-34)28(36)10-14-38-29(37)27-9-7-22(39-27)4-3-5-23-24(26(35)18-25(23)32)8-6-19-15-20(30)17-21(31)16-19;28-18-8-17(9-19(29)10-18)4-6-22-21(23(30)11-24(22)32)3-1-2-20-5-7-25(37-20)26(33)36-15-27(12-31)13-34-16-35-14-27;1-2-26(33,14-30)15-34-25(32)24-9-7-19(35-24)4-3-5-20-21(23(31)13-22(20)29)8-6-16-10-17(27)12-18(28)11-16;1-2-18(29)14-32-25(31)24-9-7-19(33-24)4-3-5-20-21(23(30)13-22(20)28)8-6-15-10-16(26)12-17(27)11-15;1-2-10-30-24(29)23-9-7-18(31-23)4-3-5-19-20(22(28)14-21(19)27)8-6-15-11-16(25)13-17(26)12-15;22-13-8-12(9-14(23)10-13)4-6-17-16(18(24)11-19(17)25)3-1-2-15-5-7-20(28-15)21(26)27/h7,9,15-17,23-26,34-35H,2-6,8,10-14,18H2,1H3;5,7-10,21-24,31-32H,1-4,6,11-16H2;7,9-12,20-23,30-31,33H,2-6,8,13-15H2,1H3;7,9-12,18,20-23,29-30H,2-6,8,13-14H2,1H3;7,9,11-13,19-22,28H,2-6,8,10,14H2,1H3;5,7-10,16-19,25H,1-4,6,11H2,(H,26,27)/t23-,24-,25-,26-;21-,22-,23-,24-;20-,21-,22-,23-,26?;18?,20-,21-,22-,23-;19-,20-,21-,22-;16-,17-,18-,19-/m111111/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 3274.70 g/mol, XLogP of 38.09, 67 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;2-hydroxybutyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[3-[2-hydroxyethyl(propyl)amino]-3-oxopropyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[2-hydroxy-2-(hydroxymethyl)butyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate;propyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 159152098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).