(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione

C178H194F3N29O17 — CID 167604283

IUPAC(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
SMILESCC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CCCCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCN(C)CCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O
InChIInChI=1S/C36H41N7O3.C36H42N6O3.C36H40N6O3.C36H39N5O3.C34H32F3N5O5/c1-23-28(25-9-5-4-6-10-25)18-30-34(45)43(23)15-14-42(3)13-12-41(2)11-7-8-24-16-29-32(38-21-24)40-35(46)36(29)19-26-17-27(33(44)39-30)22-37-31(26)20-36;2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36;1-23-28(25-13-9-7-10-14-25)18-30-34(43)41(23)15-11-6-4-2-3-5-8-12-24-16-29-32(38-21-24)40-35(44)36(29)19-26-17-27(33(42)39-30)22-37-31(26)20-36;1-18-23(24-11-22(35)12-26(36)29(24)37)13-27-32(44)42(18)4-6-47-8-7-46-5-2-3-19-9-25-30(39-16-19)41-33(45)34(25)14-20-10-21(31(43)40-27)17-38-28(20)15-34/h4-10,16-17,21-23,28,30H,11-15,18-20H2,1-3H3,(H,39,44)(H,38,40,46);3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);7-10,12-14,16-17,21-23,28,30H,2-6,11,15,18-20H2,1H3,(H,39,42)(H,38,40,44);2-3,9-12,16-18,23,27H,4-8,13-15H2,1H3,(H,40,43)(H,39,41,45)/b8-7+;;10-9+;12-8+;3-2+/t4*23?,28?,30?,36-;18?,23?,27?,34-/m00000/s1
InChIKeyKEAZAQVGPNVLCG-RKQAIVGLSA-N
MW3068.69 g/mol
LogP19.75
Rot. Bonds5

About (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione

(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione (PubChem CID 167604283) has the molecular formula C178H194F3N29O17 and a molecular weight of 3068.69 g/mol. Its IUPAC name is (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione.

Molecular Properties

Compound Name(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
PubChem CID167604283
Molecular FormulaC178H194F3N29O17
Molecular Weight3068.69 g/mol
Exact Mass3066.52
IUPAC Name(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
SMILESCC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CCCCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCN(C)CCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O
InChIInChI=1S/C36H41N7O3.C36H42N6O3.C36H40N6O3.C36H39N5O3.C34H32F3N5O5/c1-23-28(25-9-5-4-6-10-25)18-30-34(45)43(23)15-14-42(3)13-12-41(2)11-7-8-24-16-29-32(38-21-24)40-35(46)36(29)19-26-17-27(33(44)39-30)22-37-31(26)20-36;2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36;1-23-28(25-13-9-7-10-14-25)18-30-34(43)41(23)15-11-6-4-2-3-5-8-12-24-16-29-32(38-21-24)40-35(44)36(29)19-26-17-27(33(42)39-30)22-37-31(26)20-36;1-18-23(24-11-22(35)12-26(36)29(24)37)13-27-32(44)42(18)4-6-47-8-7-46-5-2-3-19-9-25-30(39-16-19)41-33(45)34(25)14-20-10-21(31(43)40-27)17-38-28(20)15-34/h4-10,16-17,21-23,28,30H,11-15,18-20H2,1-3H3,(H,39,44)(H,38,40,46);3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);7-10,12-14,16-17,21-23,28,30H,2-6,11,15,18-20H2,1H3,(H,39,42)(H,38,40,44);2-3,9-12,16-18,23,27H,4-8,13-15H2,1H3,(H,40,43)(H,39,41,45)/b8-7+;;10-9+;12-8+;3-2+/t4*23?,28?,30?,36-;18?,23?,27?,34-/m00000/s1
InChIKeyKEAZAQVGPNVLCG-RKQAIVGLSA-N
XLogP19.75
TPSA552.87 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds5
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003068.69
LogP ≤ 519.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The IUPAC name of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione (CID 167604283) is (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione.
What is the SMILES notation for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The canonical SMILES for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione is CC1C(c2cc(F)cc(F)c2F)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CCCCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCN(C)CCN1C2=O.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)CCCN(C)CCCCCN1C2=O.
What is the InChIKey of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
The InChIKey is KEAZAQVGPNVLCG-RKQAIVGLSA-N. The full InChI is InChI=1S/C36H41N7O3.C36H42N6O3.C36H40N6O3.C36H39N5O3.C34H32F3N5O5/c1-23-28(25-9-5-4-6-10-25)18-30-34(45)43(23)15-14-42(3)13-12-41(2)11-7-8-24-16-29-32(38-21-24)40-35(46)36(29)19-26-17-27(33(44)39-30)22-37-31(26)20-36;2*1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36;1-23-28(25-13-9-7-10-14-25)18-30-34(43)41(23)15-11-6-4-2-3-5-8-12-24-16-29-32(38-21-24)40-35(44)36(29)19-26-17-27(33(42)39-30)22-37-31(26)20-36;1-18-23(24-11-22(35)12-26(36)29(24)37)13-27-32(44)42(18)4-6-47-8-7-46-5-2-3-19-9-25-30(39-16-19)41-33(45)34(25)14-20-10-21(31(43)40-27)17-38-28(20)15-34/h4-10,16-17,21-23,28,30H,11-15,18-20H2,1-3H3,(H,39,44)(H,38,40,46);3,5-6,11-12,16-17,21-23,28,30H,4,7-10,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);7-10,12-14,16-17,21-23,28,30H,2-6,11,15,18-20H2,1H3,(H,39,42)(H,38,40,44);2-3,9-12,16-18,23,27H,4-8,13-15H2,1H3,(H,40,43)(H,39,41,45)/b8-7+;;10-9+;12-8+;3-2+/t4*23?,28?,30?,36-;18?,23?,27?,34-/m00000/s1.
What are the key properties of (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione?
(1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione has a molecular weight of 3068.69 g/mol, XLogP of 19.75, 5 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22E)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S)-13,20-dimethyl-12-phenyl-5,9,14,20,26,28-hexazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione;(1S,22E)-13-methyl-12-phenyl-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13-methyl-12-(2,3,5-trifluorophenyl)-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione;(1S,22E)-13,17,20-trimethyl-12-phenyl-5,9,14,17,20,26,28-heptazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione is sourced from PubChem (CID 167604283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).