[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

C52H68N4O13 — CID 135762771

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135762771) has the molecular formula C52H68N4O13 and a molecular weight of 957.13 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: 135762771
• Molecular Formula: C52H68N4O13
• Molecular Weight: 957.13 g/mol
• Exact Mass: 956.48
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: COc1ccccc1CN1CC(C)N(/N=C/c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N3)O5)C(C)C1
• InChI: InChI=1S/C52H68N4O13/c1-26-16-15-17-27(2)51(64)54-42-36(22-53-56-28(3)23-55(24-29(56)4)25-35-18-13-14-19-38(35)66-12)46(61)39-40(47(42)62)45(60)33(8)49-41(39)50(63)52(10,69-49)67-21-20-37(65-11)30(5)48(68-34(9)57)32(7)44(59)31(6)43(26)58/h13-22,26,28-32,37,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/b16-15+,21-20+,27-17-,53-22+/t26-,28?,29?,30-,31-,32-,37+,43+,44-,48-,52+/m1/s1
• InChIKey: DCXJIYSARIDIOD-KNMOKVIOSA-N
• XLogP: 6.69
• TPSA: 229.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.13
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135762771) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 COc1ccccc1CN1CC(C)N(/N=C/c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N3)O5)C(C)C1.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 DCXJIYSARIDIOD-KNMOKVIOSA-N. The full InChI is InChI=1S/C52H68N4O13/c1-26-16-15-17-27(2)51(64)54-42-36(22-53-56-28(3)23-55(24-29(56)4)25-35-18-13-14-19-38(35)66-12)46(61)39-40(47(42)62)45(60)33(8)49-41(39)50(63)52(10,69-49)67-21-20-37(65-11)30(5)48(68-34(9)57)32(7)44(59)31(6)43(26)58/h13-22,26,28-32,37,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/b16-15+,21-20+,27-17-,53-22+/t26-,28?,29?,30-,31-,32-,37+,43+,44-,48-,52+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 957.13 g/mol, XLogP of 6.69, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(2-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 135762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).