[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

C51H66N4O13 — CID 135573605

About [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135573605) has the molecular formula C51H66N4O13 and a molecular weight of 943.10 g/mol. Its IUPAC name is [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: 135573605
• Molecular Formula: C51H66N4O13
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.46
• IUPAC Name: [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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=N\N5C(C)CN(Cc6ccc(O)cc6)CC5C)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/C51H66N4O13/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(57)18-16-34)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,68-48)66-20-19-37(65-11)29(5)47(67-33(9)56)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,57-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14+,52-21-
• InChIKey: QVMSNHYCLUMPRT-ACZWESNYSA-N
• XLogP: 6.39
• TPSA: 240.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135573605) is [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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=N\N5C(C)CN(Cc6ccc(O)cc6)CC5C)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-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 QVMSNHYCLUMPRT-ACZWESNYSA-N. The full InChI is InChI=1S/C51H66N4O13/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(57)18-16-34)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,68-48)66-20-19-37(65-11)29(5)47(67-33(9)56)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,57-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14+,52-21-.

What are the key properties of [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 943.10 g/mol, XLogP of 6.39, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(Z)-[4-[(4-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135573605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).