[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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

C43H58N4O13 — CID 176542861

About [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 176542861) has the molecular formula C43H58N4O13 and a molecular weight of 838.95 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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: 176542861
• Molecular Formula: C43H58N4O13
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.40
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C(C)=C/[C@H](C)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C43H58N4O13/c1-20-17-21(2)33(49)38(54)35(51)25(6)39(59-26(7)48)23(4)28(57-10)11-16-58-43(8)41(55)31-29-30(34(50)24(5)40(31)60-43)37(53)32(45-42(56)22(3)18-20)27(36(29)52)19-44-47-14-12-46(9)13-15-47/h11,16-19,21,23,25,28,33,35,38-39,49-54H,12-15H2,1-10H3,(H,45,56)/b16-11+,20-17+,22-18+,44-19+/t21-,23+,25+,28-,33-,35-,38+,39+,43-/m0/s1
• InChIKey: FYKVXSUWQAIIAY-AVPQMRESSA-N
• XLogP: 3.45
• TPSA: 240.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	3.45
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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 176542861) is [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C(C)=C/[C@H](C)[C@H](O)[C@@H](O)[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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 FYKVXSUWQAIIAY-AVPQMRESSA-N. The full InChI is InChI=1S/C43H58N4O13/c1-20-17-21(2)33(49)38(54)35(51)25(6)39(59-26(7)48)23(4)28(57-10)11-16-58-43(8)41(55)31-29-30(34(50)24(5)40(31)60-43)37(53)32(45-42(56)22(3)18-20)27(36(29)52)19-44-47-14-12-46(9)13-15-47/h11,16-19,21,23,25,28,33,35,38-39,49-54H,12-15H2,1-10H3,(H,45,56)/b16-11+,20-17+,22-18+,44-19+/t21-,23+,25+,28-,33-,35-,38+,39+,43-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 838.95 g/mol, XLogP of 3.45, 4 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,15S,16R,17S,18S,19E,21E)-2,15,16,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,18,20,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 176542861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).