dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride

C149H172BrCs2FN12O39S3 — CID 160943132

About dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride

dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride (PubChem CID 160943132) has the molecular formula C149H172BrCs2FN12O39S3 and a molecular weight of 3215.97 g/mol. Its IUPAC name is dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride.

Molecular Properties

• Compound Name: dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride
• PubChem CID: 160943132
• Molecular Formula: C149H172BrCs2FN12O39S3
• Molecular Weight: 3215.97 g/mol
• Exact Mass: 3212.83
• IUPAC Name: dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride
• SMILES: C=CCBr.C=CCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@]5(NCCc6cc(OC(=O)OC(C)(C)C)c(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C(=O)CC(C)(C)C.C=CCOc1c(OC)c(C)cc2c1[C@H]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@]3(NCCc4cc(O)c(OC)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)CC(C)(C)C)OCO4.F.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C53H62N4O13S.C50H58N4O13S.C42H44N4O10S.C3H5Br.CH2O3.2Cs.FH.H/c1-13-16-64-46-38-30(17-26(2)43(46)63-12)18-32-33(22-54)56-34-23-65-49(60)53(31-20-35(62-11)36(19-29(31)14-15-55-53)69-50(61)70-52(8,9)10)24-71-48(42(56)41(38)57(32)37(59)21-51(5,6)7)40-39(34)47-45(66-25-67-47)27(3)44(40)68-28(4)58;1-23-14-27-15-29-30(19-51)53-31-20-62-46(58)50(28-17-32(60-10)33(16-26(28)12-13-52-50)66-47(59)67-49(7,8)9)21-68-45(37-36(31)44-43(63-22-64-44)24(2)42(37)65-25(3)55)39(53)38(35(27)40(57)41(23)61-11)54(29)34(56)18-48(4,5)6;1-7-10-52-38-30-23(11-19(2)35(38)51-6)12-25-26(15-43)46-27-16-53-41(49)42(24-14-29(50-5)28(48)13-22(24)8-9-44-42)17-57-40(34(46)33(30)45-25)32-31(27)39-37(54-18-55-39)20(3)36(32)56-21(4)47;1-2-3-4;2-1-4-3;;;;/h13,17,19-20,32-34,41-42,48,55H,1,14-16,18,21,23-25H2,2-12H3;14,16-17,29-31,38-39,45,52,57H,12-13,15,18,20-22H2,1-11H3;7,11,13-14,25-27,33-34,40,44-45,48H,1,8-10,12,16-18H2,2-6H3;2H,1,3H2;1,3H;;;1H;/q;;;;;2*+1;;-1/p-1/t32-,33-,34-,41+,42?,48+,53+;29-,30-,31-,38+,39?,45+,50+;25-,26-,27-,33+,34?,40+,42+;;;;;;/m000....../s1
• InChIKey: FCGQBNCLNSSMOD-JPSVMNJJSA-M
• XLogP: 13.49
• TPSA: 617.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 21
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3215.97
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride?

The IUPAC name of dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride (CID 160943132) is dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride.

What is the SMILES notation for dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride?

The canonical SMILES for dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride is C=CCBr.C=CCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@]5(NCCc6cc(OC(=O)OC(C)(C)C)c(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C(=O)CC(C)(C)C.C=CCOc1c(OC)c(C)cc2c1[C@H]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@]3(NCCc4cc(O)c(OC)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C(=O)CC(C)(C)C)OCO4.F.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride?

The InChIKey is FCGQBNCLNSSMOD-JPSVMNJJSA-M. The full InChI is InChI=1S/C53H62N4O13S.C50H58N4O13S.C42H44N4O10S.C3H5Br.CH2O3.2Cs.FH.H/c1-13-16-64-46-38-30(17-26(2)43(46)63-12)18-32-33(22-54)56-34-23-65-49(60)53(31-20-35(62-11)36(19-29(31)14-15-55-53)69-50(61)70-52(8,9)10)24-71-48(42(56)41(38)57(32)37(59)21-51(5,6)7)40-39(34)47-45(66-25-67-47)27(3)44(40)68-28(4)58;1-23-14-27-15-29-30(19-51)53-31-20-62-46(58)50(28-17-32(60-10)33(16-26(28)12-13-52-50)66-47(59)67-49(7,8)9)21-68-45(37-36(31)44-43(63-22-64-44)24(2)42(37)65-25(3)55)39(53)38(35(27)40(57)41(23)61-11)54(29)34(56)18-48(4,5)6;1-7-10-52-38-30-23(11-19(2)35(38)51-6)12-25-26(15-43)46-27-16-53-41(49)42(24-14-29(50-5)28(48)13-22(24)8-9-44-42)17-57-40(34(46)33(30)45-25)32-31(27)39-37(54-18-55-39)20(3)36(32)56-21(4)47;1-2-3-4;2-1-4-3;;;;/h13,17,19-20,32-34,41-42,48,55H,1,14-16,18,21,23-25H2,2-12H3;14,16-17,29-31,38-39,45,52,57H,12-13,15,18,20-22H2,1-11H3;7,11,13-14,25-27,33-34,40,44-45,48H,1,8-10,12,16-18H2,2-6H3;2H,1,3H2;1,3H;;;1H;/q;;;;;2*+1;;-1/p-1/t32-,33-,34-,41+,42?,48+,53+;29-,30-,31-,38+,39?,45+,50+;25-,26-,27-,33+,34?,40+,42+;;;;;;/m000....../s1.

What are the key properties of dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride?

dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride has a molecular weight of 3215.97 g/mol, XLogP of 13.49, 21 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;3-bromoprop-1-ene;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-30-(3,3-dimethylbutanoyl)-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,3R,11S,12R,14R,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-5-prop-2-enoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;hydride;oxido formate;hydrofluoride is sourced from PubChem (CID 160943132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).