[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C53H72N2O13 — CID 146030235

About [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 146030235) has the molecular formula C53H72N2O13 and a molecular weight of 945.16 g/mol. Its IUPAC name is [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 146030235
• Molecular Formula: C53H72N2O13
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.50
• IUPAC Name: [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C53H72N2O13/c1-28(2)17-14-18-29(3)19-15-20-30(4)23-26-66-54-27-38-43-48(61)41-40(47(38)60)42-50(36(10)46(41)59)68-53(12,51(42)62)65-25-24-39(64-13)33(7)49(67-37(11)56)35(9)45(58)34(8)44(57)31(5)21-16-22-32(6)52(63)55-43/h16-17,19,21-25,27,31,33-35,39,44-45,49,57-61H,14-15,18,20,26H2,1-13H3,(H,55,63)/b21-16+,25-24+,29-19+,30-23+,32-22+,54-27-
• InChIKey: OJPCIWGYWKUXNM-JHYYTEQKSA-N
• XLogP: 9.52
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 146030235) is [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is OJPCIWGYWKUXNM-JHYYTEQKSA-N. The full InChI is InChI=1S/C53H72N2O13/c1-28(2)17-14-18-29(3)19-15-20-30(4)23-26-66-54-27-38-43-48(61)41-40(47(38)60)42-50(36(10)46(41)59)68-53(12,51(42)62)65-25-24-39(64-13)33(7)49(67-37(11)56)35(9)45(58)34(8)44(57)31(5)21-16-22-32(6)52(63)55-43/h16-17,19,21-25,27,31,33-35,39,44-45,49,57-61H,14-15,18,20,26H2,1-13H3,(H,55,63)/b21-16+,25-24+,29-19+,30-23+,32-22+,54-27-.

What are the key properties of [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 945.16 g/mol, XLogP of 9.52, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(Z)-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 146030235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).