[(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C59H91NO15 — CID 58874207

About [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 58874207) has the molecular formula C59H91NO15 and a molecular weight of 1054.37 g/mol. Its IUPAC name is [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 58874207
• Molecular Formula: C59H91NO15
• Molecular Weight: 1054.37 g/mol
• Exact Mass: 1053.64
• IUPAC Name: [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• 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)C3(C)COC(C)(C)OC3)[C@H](O)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](C)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C59H91NO15/c1-35-19-15-14-16-20-36(2)49(69-12)31-44-24-22-41(7)59(68,75-44)53(64)54(65)60-26-18-17-21-45(60)55(66)73-50(32-46(61)38(4)28-37(3)42(8)52(70-13)51(63)40(6)27-35)39(5)29-43-23-25-48(47(62)30-43)74-56(67)58(11)33-71-57(9,10)72-34-58/h14-16,19-20,28,35,38-45,47-50,52,62,68H,17-18,21-27,29-34H2,1-13H3/b16-14+,19-15-,36-20+,37-28+/t35-,38-,39-,40-,41-,42-,43+,44+,45+,47-,48-,49+,50+,52-,59-/m1/s1
• InChIKey: RYYBNAUQRPBOKC-HTRWLUGNSA-N
• XLogP: 8.14
• TPSA: 210.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.37
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 58874207) is [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate 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)C3(C)COC(C)(C)OC3)[C@H](O)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](C)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is RYYBNAUQRPBOKC-HTRWLUGNSA-N. The full InChI is InChI=1S/C59H91NO15/c1-35-19-15-14-16-20-36(2)49(69-12)31-44-24-22-41(7)59(68,75-44)53(64)54(65)60-26-18-17-21-45(60)55(66)73-50(32-46(61)38(4)28-37(3)42(8)52(70-13)51(63)40(6)27-35)39(5)29-43-23-25-48(47(62)30-43)74-56(67)58(11)33-71-57(9,10)72-34-58/h14-16,19-20,28,35,38-45,47-50,52,62,68H,17-18,21-27,29-34H2,1-13H3/b16-14+,19-15-,36-20+,37-28+/t35-,38-,39-,40-,41-,42-,43+,44+,45+,47-,48-,49+,50+,52-,59-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

[(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 1054.37 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-hydroxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 58874207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).