[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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

C47H64N4O13 — CID 172943856

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 172943856) has the molecular formula C47H64N4O13 and a molecular weight of 893.04 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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: 172943856
• Molecular Formula: C47H64N4O13
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.45
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(CO)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C47H64N4O13/c1-24-12-11-13-30(23-52)46(60)49-37-32(22-48-51-19-17-50(18-20-51)31-14-9-10-15-31)41(57)34-35(42(37)58)40(56)28(5)44-36(34)45(59)47(7,64-44)62-21-16-33(61-8)25(2)43(63-29(6)53)27(4)39(55)26(3)38(24)54/h11-13,16,21-22,24-27,31,33,38-39,43,52,54-58H,9-10,14-15,17-20,23H2,1-8H3,(H,49,60)/b12-11+,21-16+,30-13-,48-22+/t24-,25+,26+,27+,33-,38-,39+,43+,47-/m0/s1
• InChIKey: OQGOQQNNGDYIRU-VGNHBSJASA-N
• XLogP: 4.62
• TPSA: 240.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	4.62
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': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 172943856) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(CO)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 OQGOQQNNGDYIRU-VGNHBSJASA-N. The full InChI is InChI=1S/C47H64N4O13/c1-24-12-11-13-30(23-52)46(60)49-37-32(22-48-51-19-17-50(18-20-51)31-14-9-10-15-31)41(57)34-35(42(37)58)40(56)28(5)44-36(34)45(59)47(7,64-44)62-21-16-33(61-8)25(2)43(63-29(6)53)27(4)39(55)26(3)38(24)54/h11-13,16,21-22,24-27,31,33,38-39,43,52,54-58H,9-10,14-15,17-20,23H2,1-8H3,(H,49,60)/b12-11+,21-16+,30-13-,48-22+/t24-,25+,26+,27+,33-,38-,39+,43+,47-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 893.04 g/mol, XLogP of 4.62, 6 rotatable bonds, 7 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,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 172943856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).