3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline

C154H178N16O27 — CID 158493386

About 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline

3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline (PubChem CID 158493386) has the molecular formula C154H178N16O27 and a molecular weight of 2685.20 g/mol. Its IUPAC name is 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline.

Molecular Properties

• Compound Name: 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline
• PubChem CID: 158493386
• Molecular Formula: C154H178N16O27
• Molecular Weight: 2685.20 g/mol
• Exact Mass: 2683.30
• IUPAC Name: 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline
• SMILES: C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5nn(-c6cccc(C(=O)Nc7ccccc7C)c6)cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5nn(-c6cccc(C(=O)O)c6)cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.Cc1ccccc1N.NNc1cccc(C(=O)O)c1
• InChI: InChI=1S/C40H44N4O6.2C33H37N3O7.C33H39N3O5.C7H8N2O2.C7H9N.CH4/c1-22-9-6-7-12-31(22)41-37(48)25-10-8-11-28(15-25)44-20-26-18-38(4)27(16-32(26)43-44)13-14-29-30-17-35-40(42-23(2)50-35,34(47)21-49-24(3)45)39(30,5)19-33(46)36(29)38;1-17-34-33(27(39)16-42-18(2)37)28(43-17)12-24-23-9-8-21-11-25-20(13-31(21,3)29(23)26(38)14-32(24,33)4)15-36(35-25)22-7-5-6-19(10-22)30(40)41;1-17-35-33(27(39)16-42-18(2)37)28(43-17)12-24-23-9-8-21-11-25-20(13-31(21,3)29(23)26(38)14-32(24,33)4)15-34-36(25)22-7-5-6-19(10-22)30(40)41;1-18-7-6-8-23(11-18)36-26-12-22-9-10-24-25-13-29-33(35-19(2)41-29,28(39)17-40-20(3)37)32(25,5)15-27(38)30(24)31(22,4)14-21(26)16-34-36;8-9-6-3-1-2-5(4-6)7(10)11;1-6-4-2-3-5-7(6)8;/h6-12,15-16,20,29-30,33,35-36,46H,13-14,17-19,21H2,1-5H3,(H,41,48);2*5-7,10-11,15,23-24,26,28-29,38H,8-9,12-14,16H2,1-4H3,(H,40,41);6-8,11-12,16,24-25,27,29-30,38H,9-10,13-15,17H2,1-5H3;1-4,9H,8H2,(H,10,11);2-5H,8H2,1H3;1H4/t29-,30-,33-,35+,36+,38-,39-,40+;2*23-,24-,26-,28+,29+,31-,32-,33+;24-,25-,27-,29+,30+,31-,32-,33+;;;/m0000.../s1
• InChIKey: HIZADOZWWLIBEQ-XGEZRTDUSA-N
• XLogP: 21.44
• TPSA: 617.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2685.20
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline?

The IUPAC name of 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline (CID 158493386) is 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline.

What is the SMILES notation for 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline?

The canonical SMILES for 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline is C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5nn(-c6cccc(C(=O)Nc7ccccc7C)c6)cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5nn(-c6cccc(C(=O)O)c6)cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.Cc1ccccc1N.NNc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline?

The InChIKey is HIZADOZWWLIBEQ-XGEZRTDUSA-N. The full InChI is InChI=1S/C40H44N4O6.2C33H37N3O7.C33H39N3O5.C7H8N2O2.C7H9N.CH4/c1-22-9-6-7-12-31(22)41-37(48)25-10-8-11-28(15-25)44-20-26-18-38(4)27(16-32(26)43-44)13-14-29-30-17-35-40(42-23(2)50-35,34(47)21-49-24(3)45)39(30,5)19-33(46)36(29)38;1-17-34-33(27(39)16-42-18(2)37)28(43-17)12-24-23-9-8-21-11-25-20(13-31(21,3)29(23)26(38)14-32(24,33)4)15-36(35-25)22-7-5-6-19(10-22)30(40)41;1-17-35-33(27(39)16-42-18(2)37)28(43-17)12-24-23-9-8-21-11-25-20(13-31(21,3)29(23)26(38)14-32(24,33)4)15-34-36(25)22-7-5-6-19(10-22)30(40)41;1-18-7-6-8-23(11-18)36-26-12-22-9-10-24-25-13-29-33(35-19(2)41-29,28(39)17-40-20(3)37)32(25,5)15-27(38)30(24)31(22,4)14-21(26)16-34-36;8-9-6-3-1-2-5(4-6)7(10)11;1-6-4-2-3-5-7(6)8;/h6-12,15-16,20,29-30,33,35-36,46H,13-14,17-19,21H2,1-5H3,(H,41,48);2*5-7,10-11,15,23-24,26,28-29,38H,8-9,12-14,16H2,1-4H3,(H,40,41);6-8,11-12,16,24-25,27,29-30,38H,9-10,13-15,17H2,1-5H3;1-4,9H,8H2,(H,10,11);2-5H,8H2,1H3;1H4/t29-,30-,33-,35+,36+,38-,39-,40+;2*23-,24-,26-,28+,29+,31-,32-,33+;24-,25-,27-,29+,30+,31-,32-,33+;;;/m0000.../s1.

What are the key properties of 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline?

3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline has a molecular weight of 2685.20 g/mol, XLogP of 21.44, 22 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline is sourced from PubChem (CID 158493386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).