[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate

C70H110N6O15 — CID 167553865

About [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate (PubChem CID 167553865) has the molecular formula C70H110N6O15 and a molecular weight of 1275.68 g/mol. Its IUPAC name is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate
• PubChem CID: 167553865
• Molecular Formula: C70H110N6O15
• Molecular Weight: 1275.68 g/mol
• Exact Mass: 1274.80
• IUPAC Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCCN3CCN(C)CC3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)CCc2cnc(C)nc2)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C70H110N6O15/c1-45-20-14-13-15-21-46(2)60(85-10)40-56-28-24-51(7)70(84,91-56)67(81)68(82)76-31-19-16-22-57(76)69(83)90-61(48(4)38-53-26-29-59(62(39-53)86-11)89-63(79)23-17-18-30-75-34-32-74(9)33-35-75)41-58(78)47(3)37-50(6)65(80)66(87-12)64(49(5)36-45)73-88-44-55(77)27-25-54-42-71-52(8)72-43-54/h13-15,20-21,37,42-43,45,47-49,51,53,56-62,65-66,78,80,84H,16-19,22-36,38-41,44H2,1-12H3/b15-13+,20-14-,46-21+,50-37-,73-64?/t45-,47-,48-,49-,51-,53+,56+,57+,58-,59-,60+,61+,62-,65-,66+,70-/m1/s1
• InChIKey: DGKNKWQROSVZMT-LUVWYFIASA-N
• XLogP: 8.04
• TPSA: 258.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.68
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate?

The IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate (CID 167553865) is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate.

What is the SMILES notation for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate?

The canonical SMILES for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCCN3CCN(C)CC3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)CCc2cnc(C)nc2)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate?

The InChIKey is DGKNKWQROSVZMT-LUVWYFIASA-N. The full InChI is InChI=1S/C70H110N6O15/c1-45-20-14-13-15-21-46(2)60(85-10)40-56-28-24-51(7)70(84,91-56)67(81)68(82)76-31-19-16-22-57(76)69(83)90-61(48(4)38-53-26-29-59(62(39-53)86-11)89-63(79)23-17-18-30-75-34-32-74(9)33-35-75)41-58(78)47(3)37-50(6)65(80)66(87-12)64(49(5)36-45)73-88-44-55(77)27-25-54-42-71-52(8)72-43-54/h13-15,20-21,37,42-43,45,47-49,51,53,56-62,65-66,78,80,84H,16-19,22-36,38-41,44H2,1-12H3/b15-13+,20-14-,46-21+,50-37-,73-64?/t45-,47-,48-,49-,51-,53+,56+,57+,58-,59-,60+,61+,62-,65-,66+,70-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate?

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate has a molecular weight of 1275.68 g/mol, XLogP of 8.04, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-[4-(2-methylpyrimidin-5-yl)-2-oxobutoxy]imino-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 5-(4-methylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 167553865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).