[(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate

C44H60N4O12 — CID 136961323

About [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate

[(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate (PubChem CID 136961323) has the molecular formula C44H60N4O12 and a molecular weight of 836.98 g/mol. Its IUPAC name is [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate
• PubChem CID: 136961323
• Molecular Formula: C44H60N4O12
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.42
• IUPAC Name: [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-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](C)C(O)C(C)C(OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C44H60N4O12/c1-22-13-11-12-14-23(2)43(56)46-34-29(21-45-48-18-16-47(9)17-19-48)38(53)31-32(39(34)54)37(52)27(6)41-33(31)42(55)44(8,60-41)58-20-15-30(57-10)24(3)40(59-28(7)49)26(5)36(51)25(4)35(22)50/h11-12,14-15,20-22,24-26,30,35-36,40,50-54H,13,16-19H2,1-10H3,(H,46,56)/b12-11-,20-15+,23-14-,45-21+/t22-,24+,25+,26?,30-,35-,36?,40?,44-/m0/s1
• InChIKey: IUJKKQVWPCASLA-DBTHATIXSA-N
• XLogP: 4.73
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• 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	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate (CID 136961323) is [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-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](C)C(O)C(C)C(OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

The InChIKey is IUJKKQVWPCASLA-DBTHATIXSA-N. The full InChI is InChI=1S/C44H60N4O12/c1-22-13-11-12-14-23(2)43(56)46-34-29(21-45-48-18-16-47(9)17-19-48)38(53)31-32(39(34)54)37(52)27(6)41-33(31)42(55)44(8,60-41)58-20-15-30(57-10)24(3)40(59-28(7)49)26(5)36(51)25(4)35(22)50/h11-12,14-15,20-22,24-26,30,35-36,40,50-54H,13,16-19H2,1-10H3,(H,46,56)/b12-11-,20-15+,23-14-,45-21+/t22-,24+,25+,26?,30-,35-,36?,40?,44-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate?

[(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate has a molecular weight of 836.98 g/mol, XLogP of 4.73, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,16R,17S,18S,20Z,22Z)-2,15,17,28,30-pentahydroxy-11-methoxy-3,7,12,14,16,18,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,31-dioxa-25-azatetracyclo[24.3.1.14,7.05,29]hentriaconta-1(30),2,4,9,20,22,26,28-octaen-13-yl] acetate is sourced from PubChem (CID 136961323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).