(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

C114H137F7N14O20 — CID 158945679

IUPAC(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCC(F)(F)CCCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CC(F)(F)CCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC)C2)C1=O.O=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1.O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C2)N1
InChIInChI=1S/C26H29N3O4.C23H29F2N3O4.C22H27F2N3O4.C22H29N3O4.C21H23F3N2O4/c30-19-7-6-18-14-21-26(33)10-9-25(22(31)27-23(32)28-25)16-24(26,20(18)15-19)11-13-29(21)12-8-17-4-2-1-3-5-17;1-20(24,25)5-2-9-28-10-8-21-13-22(18(30)26-19(31)27-22)6-7-23(21,32)17(28)11-14-3-4-15(29)12-16(14)21;1-19(23,24)6-8-27-9-7-20-12-21(17(29)25-18(30)26-21)4-5-22(20,31)16(27)10-13-2-3-14(28)11-15(13)20;1-3-24-10-9-20-13-21(18(27)25(4-2)19(28)23-21)7-8-22(20,29)17(24)11-14-5-6-15(26)12-16(14)20;22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-7,15,21,30,33H,8-14,16H2,(H2,27,28,31,32);3-4,12,17,29,32H,2,5-11,13H2,1H3,(H2,26,27,30,31);2-3,11,16,28,31H,4-10,12H2,1H3,(H2,25,26,29,30);5-6,12,17,26,29H,3-4,7-11,13H2,1-2H3,(H,23,28);1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t21-,24-,25+,26-;17-,21-,22+,23-;16-,20-,21+,22-;17-,20-,21+,22-;15-,18-,19+,20-/m11111/s1
InChIKeyJKUHAGVEENGHSA-ZETIXMROSA-N
MW2156.41 g/mol
LogP9.06
Rot. Bonds13

About (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (PubChem CID 158945679) has the molecular formula C114H137F7N14O20 and a molecular weight of 2156.41 g/mol. Its IUPAC name is (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
PubChem CID158945679
Molecular FormulaC114H137F7N14O20
Molecular Weight2156.41 g/mol
Exact Mass2155.00
IUPAC Name(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCC(F)(F)CCCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CC(F)(F)CCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC)C2)C1=O.O=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1.O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C2)N1
InChIInChI=1S/C26H29N3O4.C23H29F2N3O4.C22H27F2N3O4.C22H29N3O4.C21H23F3N2O4/c30-19-7-6-18-14-21-26(33)10-9-25(22(31)27-23(32)28-25)16-24(26,20(18)15-19)11-13-29(21)12-8-17-4-2-1-3-5-17;1-20(24,25)5-2-9-28-10-8-21-13-22(18(30)26-19(31)27-22)6-7-23(21,32)17(28)11-14-3-4-15(29)12-16(14)21;1-19(23,24)6-8-27-9-7-20-12-21(17(29)25-18(30)26-21)4-5-22(20,31)16(27)10-13-2-3-14(28)11-15(13)20;1-3-24-10-9-20-13-21(18(27)25(4-2)19(28)23-21)7-8-22(20,29)17(24)11-14-5-6-15(26)12-16(14)20;22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-7,15,21,30,33H,8-14,16H2,(H2,27,28,31,32);3-4,12,17,29,32H,2,5-11,13H2,1H3,(H2,26,27,30,31);2-3,11,16,28,31H,4-10,12H2,1H3,(H2,25,26,29,30);5-6,12,17,26,29H,3-4,7-11,13H2,1-2H3,(H,23,28);1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t21-,24-,25+,26-;17-,21-,22+,23-;16-,20-,21+,22-;17-,20-,21+,22-;15-,18-,19+,20-/m11111/s1
InChIKeyJKUHAGVEENGHSA-ZETIXMROSA-N
XLogP9.06
TPSA488.68 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.41
LogP ≤ 59.06
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The IUPAC name of (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (CID 158945679) is (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.
What is the SMILES notation for (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The canonical SMILES for (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is CC(F)(F)CCCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CC(F)(F)CCN1CC[C@]23C[C@]4(CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13)NC(=O)NC4=O.CCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC)C2)C1=O.O=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1.O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C2)N1.
What is the InChIKey of (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The InChIKey is JKUHAGVEENGHSA-ZETIXMROSA-N. The full InChI is InChI=1S/C26H29N3O4.C23H29F2N3O4.C22H27F2N3O4.C22H29N3O4.C21H23F3N2O4/c30-19-7-6-18-14-21-26(33)10-9-25(22(31)27-23(32)28-25)16-24(26,20(18)15-19)11-13-29(21)12-8-17-4-2-1-3-5-17;1-20(24,25)5-2-9-28-10-8-21-13-22(18(30)26-19(31)27-22)6-7-23(21,32)17(28)11-14-3-4-15(29)12-16(14)21;1-19(23,24)6-8-27-9-7-20-12-21(17(29)25-18(30)26-21)4-5-22(20,31)16(27)10-13-2-3-14(28)11-15(13)20;1-3-24-10-9-20-13-21(18(27)25(4-2)19(28)23-21)7-8-22(20,29)17(24)11-14-5-6-15(26)12-16(14)20;22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-7,15,21,30,33H,8-14,16H2,(H2,27,28,31,32);3-4,12,17,29,32H,2,5-11,13H2,1H3,(H2,26,27,30,31);2-3,11,16,28,31H,4-10,12H2,1H3,(H2,25,26,29,30);5-6,12,17,26,29H,3-4,7-11,13H2,1-2H3,(H,23,28);1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t21-,24-,25+,26-;17-,21-,22+,23-;16-,20-,21+,22-;17-,20-,21+,22-;15-,18-,19+,20-/m11111/s1.
What are the key properties of (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
(1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione has a molecular weight of 2156.41 g/mol, XLogP of 9.06, 13 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-3',17-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(3,3-difluorobutyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-17-(4,4-difluoropentyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2-phenylethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is sourced from PubChem (CID 158945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).