[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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

C44H60N4O12 — CID 177383649

About [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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

[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 177383649) has the molecular formula C44H60N4O12 and a molecular weight of 836.98 g/mol. Its IUPAC name is [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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: [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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: 177383649
• Molecular Formula: C44H60N4O12
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.42
• IUPAC Name: [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CNCC5C)c(O)c4c3C2=O)NC(=O)/C(C)=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/C44H60N4O12/c1-20-13-12-14-21(2)43(56)47-34-29(19-46-48-22(3)17-45-18-23(48)4)38(53)31-32(39(34)54)37(52)27(8)41-33(31)42(55)44(10,60-41)58-16-15-30(57-11)24(5)40(59-28(9)49)26(7)36(51)25(6)35(20)50/h12-16,19-20,22-26,30,35-36,40,45,50-54H,17-18H2,1-11H3,(H,47,56)/b13-12-,16-15?,21-14-,46-19+/t20-,22?,23?,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
• InChIKey: YZABFMHVNVJIQS-XMTRWYDLSA-N
• XLogP: 4.77
• TPSA: 228.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 177383649) is [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CNCC5C)c(O)c4c3C2=O)NC(=O)/C(C)=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,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 YZABFMHVNVJIQS-XMTRWYDLSA-N. The full InChI is InChI=1S/C44H60N4O12/c1-20-13-12-14-21(2)43(56)47-34-29(19-46-48-22(3)17-45-18-23(48)4)38(53)31-32(39(34)54)37(52)27(8)41-33(31)42(55)44(10,60-41)58-16-15-30(57-11)24(5)40(59-28(9)49)26(7)36(51)25(6)35(20)50/h12-16,19-20,22-26,30,35-36,40,45,50-54H,17-18H2,1-11H3,(H,47,56)/b13-12-,16-15?,21-14-,46-19+/t20-,22?,23?,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1.

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

[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 836.98 g/mol, XLogP of 4.77, 4 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-(2,6-dimethylpiperazin-1-yl)iminomethyl]-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 177383649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).