[(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

C53H77N3O12 — CID 135443606

About [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 135443606) has the molecular formula C53H77N3O12 and a molecular weight of 948.21 g/mol. Its IUPAC name is [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: 135443606
• Molecular Formula: C53H77N3O12
• Molecular Weight: 948.21 g/mol
• Exact Mass: 947.55
• IUPAC Name: [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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=NN5CCCCCCCCCCCCCCC5)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/C53H77N3O12/c1-31-24-23-25-32(2)52(64)55-43-38(30-54-56-27-21-19-17-15-13-11-10-12-14-16-18-20-22-28-56)47(61)40-41(48(43)62)46(60)36(6)50-42(40)51(63)53(8,68-50)66-29-26-39(65-9)33(3)49(67-37(7)57)35(5)45(59)34(4)44(31)58/h23-26,29-31,33-35,39,44-45,49,58-62H,10-22,27-28H2,1-9H3,(H,55,64)/b24-23+,29-26+,32-25+,54-30?
• InChIKey: QQDKRBIOIQVENR-LNTFYJMESA-N
• XLogP: 9.47
• TPSA: 216.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.21
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', '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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 135443606) is [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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=NN5CCCCCCCCCCCCCCC5)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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 QQDKRBIOIQVENR-LNTFYJMESA-N. The full InChI is InChI=1S/C53H77N3O12/c1-31-24-23-25-32(2)52(64)55-43-38(30-54-56-27-21-19-17-15-13-11-10-12-14-16-18-20-22-28-56)47(61)40-41(48(43)62)46(60)36(6)50-42(40)51(63)53(8,68-50)66-29-26-39(65-9)33(3)49(67-37(7)57)35(5)45(59)34(4)44(31)58/h23-26,29-31,33-35,39,44-45,49,58-62H,10-22,27-28H2,1-9H3,(H,55,64)/b24-23+,29-26+,32-25+,54-30?.

What are the key properties of [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 948.21 g/mol, XLogP of 9.47, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21E)-26-(azacyclohexadec-1-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 135443606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).