[(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate

C39H47NO14 — CID 136592199

About [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate

[(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate (PubChem CID 136592199) has the molecular formula C39H47NO14 and a molecular weight of 753.80 g/mol. Its IUPAC name is [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate.

Molecular Properties

• Compound Name: [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate
• PubChem CID: 136592199
• Molecular Formula: C39H47NO14
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.30
• IUPAC Name: [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate
• SMILES: CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C\C(C)(O)C(O)C(C)C(O)C1C(=O)OC(C(C)C1O)C(C)(O)/C=C\C=C(C)C(=O)N2
• InChI: InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/b12-10-,15-11?,16-13-
• InChIKey: LMKBJVKXRKQNGU-GCFDQXGESA-N
• XLogP: 2.61
• TPSA: 238.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The IUPAC name of [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate (CID 136592199) is [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate.

What is the SMILES notation for [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The canonical SMILES for [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate is CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C\C(C)(O)C(O)C(C)C(O)C1C(=O)OC(C(C)C1O)C(C)(O)/C=C\C=C(C)C(=O)N2.

What is the InChIKey of [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

The InChIKey is LMKBJVKXRKQNGU-GCFDQXGESA-N. The full InChI is InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/b12-10-,15-11?,16-13-.

What are the key properties of [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate?

[(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate has a molecular weight of 753.80 g/mol, XLogP of 2.61, 1 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,24Z)-2,4,5,26,30,32-hexahydroxy-3,5,7,13,18,22,26,31-octamethyl-14,21,29-trioxo-9,11,28-trioxa-20-azapentacyclo[25.2.2.18,12.115,19.016,33]tritriaconta-6,8(33),12,15(32),16,18,22,24-octaen-17-yl] acetate is sourced from PubChem (CID 136592199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).