(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C190H232BrN15O35Si3 — CID 163933865

About (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 163933865) has the molecular formula C190H232BrN15O35Si3 and a molecular weight of 3450.18 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 163933865
• Molecular Formula: C190H232BrN15O35Si3
• Molecular Weight: 3450.18 g/mol
• Exact Mass: 3446.53
• IUPAC Name: (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21.C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCC=C)cc21.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCBr)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2C1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C=N3)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C52H64N4O10Si.C46H50N4O10.C39H41N3O5.C28H41BrN2O5Si.C25H36N2O5Si/c1-11-20-64-49(59)54-31-37-25-36(35-16-14-33(3)15-17-35)30-53(37)46(57)39-26-44(61-8)45(27-40(39)54)63-23-13-22-62-43-28-41-38(24-34(43)4)47(58)55-32-52(18-19-52)29-42(55)48(56(41)50(60)65-21-12-2)66-67(9,10)51(5,6)7;1-6-15-59-44(54)48-26-32-20-31(30-11-9-28(3)10-12-30)25-47(32)41(51)34-21-39(56-5)40(22-35(34)48)58-18-8-17-57-38-23-36-33(19-29(38)4)42(52)49-27-46(13-14-46)24-37(49)43(53)50(36)45(55)60-16-7-2;1-24-5-7-26(8-6-24)28-16-29-10-9-27-17-36(35(45-3)18-31(27)37(43)41(29)22-28)47-14-4-13-46-34-19-33-32(15-25(34)2)38(44)42-23-39(11-12-39)20-30(42)21-40-33;1-8-13-35-26(33)31-21-16-23(34-14-9-12-29)19(2)15-20(21)24(32)30-18-28(10-11-28)17-22(30)25(31)36-37(6,7)27(3,4)5;1-8-11-31-23(30)27-18-13-20(28)16(2)12-17(18)21(29)26-15-25(9-10-25)14-19(26)22(27)32-33(6,7)24(3,4)5/h11-12,14-17,24,26-28,30,37,42,48H,1-2,13,18-23,25,29,31-32H2,3-10H3;6-7,9-12,19,21-23,25,32,37,43,53H,1-2,8,13-18,20,24,26-27H2,3-5H3;5-8,15,17-19,21-22,29-30H,4,9-14,16,20,23H2,1-3H3;8,15-16,22,25H,1,9-14,17-18H2,2-7H3;8,12-13,19,22,28H,1,9-11,14-15H2,2-7H3/t37-,42-,48?;32-,37-,43?;29-,30+;22-,25?;19-,22?/m00100/s1
• InChIKey: RKZWYWXFRGLYAB-IRLIMEIYSA-N
• XLogP: 35.96
• TPSA: 512.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3450.18
LogP ≤ 5	35.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 163933865) is (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21.C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCC=C)cc21.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCBr)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2C1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C=N3)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is RKZWYWXFRGLYAB-IRLIMEIYSA-N. The full InChI is InChI=1S/C52H64N4O10Si.C46H50N4O10.C39H41N3O5.C28H41BrN2O5Si.C25H36N2O5Si/c1-11-20-64-49(59)54-31-37-25-36(35-16-14-33(3)15-17-35)30-53(37)46(57)39-26-44(61-8)45(27-40(39)54)63-23-13-22-62-43-28-41-38(24-34(43)4)47(58)55-32-52(18-19-52)29-42(55)48(56(41)50(60)65-21-12-2)66-67(9,10)51(5,6)7;1-6-15-59-44(54)48-26-32-20-31(30-11-9-28(3)10-12-30)25-47(32)41(51)34-21-39(56-5)40(22-35(34)48)58-18-8-17-57-38-23-36-33(19-29(38)4)42(52)49-27-46(13-14-46)24-37(49)43(53)50(36)45(55)60-16-7-2;1-24-5-7-26(8-6-24)28-16-29-10-9-27-17-36(35(45-3)18-31(27)37(43)41(29)22-28)47-14-4-13-46-34-19-33-32(15-25(34)2)38(44)42-23-39(11-12-39)20-30(42)21-40-33;1-8-13-35-26(33)31-21-16-23(34-14-9-12-29)19(2)15-20(21)24(32)30-18-28(10-11-28)17-22(30)25(31)36-37(6,7)27(3,4)5;1-8-11-31-23(30)27-18-13-20(28)16(2)12-17(18)21(29)26-15-25(9-10-25)14-19(26)22(27)32-33(6,7)24(3,4)5/h11-12,14-17,24,26-28,30,37,42,48H,1-2,13,18-23,25,29,31-32H2,3-10H3;6-7,9-12,19,21-23,25,32,37,43,53H,1-2,8,13-18,20,24,26-27H2,3-5H3;5-8,15,17-19,21-22,29-30H,4,9-14,16,20,23H2,1-3H3;8,15-16,22,25H,1,9-14,17-18H2,2-7H3;8,12-13,19,22,28H,1,9-11,14-15H2,2-7H3/t37-,42-,48?;32-,37-,43?;29-,30+;22-,25?;19-,22?/m00100/s1.

What are the key properties of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 3450.18 g/mol, XLogP of 35.96, 46 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methylspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-3-(3-bromopropoxy)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 163933865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).