[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

C52H66N6O14 — CID 135762937

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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 135762937) has the molecular formula C52H66N6O14 and a molecular weight of 999.13 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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: 135762937
• Molecular Formula: C52H66N6O14
• Molecular Weight: 999.13 g/mol
• Exact Mass: 998.46
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)CN5CCN(c6ccc(NC(C)=O)cc6)CC5)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/C52H66N6O14/c1-26-12-11-13-27(2)51(68)55-42-36(24-53-56-38(61)25-57-19-21-58(22-20-57)35-16-14-34(15-17-35)54-32(7)59)46(65)39-40(47(42)66)45(64)31(6)49-41(39)50(67)52(9,72-49)70-23-18-37(69-10)28(3)48(71-33(8)60)30(5)44(63)29(4)43(26)62/h11-18,23-24,26,28-30,37,43-44,48,62-66H,19-22,25H2,1-10H3,(H,54,59)(H,55,68)(H,56,61)/b12-11+,23-18+,27-13-,53-24?/t26-,28-,29-,30-,37+,43+,44-,48-,52+/m1/s1
• InChIKey: BKZJGWPAHBWMDT-FVAVRTQESA-N
• XLogP: 4.98
• TPSA: 278.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.13
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', '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,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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 135762937) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)CN5CCN(c6ccc(NC(C)=O)cc6)CC5)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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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 BKZJGWPAHBWMDT-FVAVRTQESA-N. The full InChI is InChI=1S/C52H66N6O14/c1-26-12-11-13-27(2)51(68)55-42-36(24-53-56-38(61)25-57-19-21-58(22-20-57)35-16-14-34(15-17-35)54-32(7)59)46(65)39-40(47(42)66)45(64)31(6)49-41(39)50(67)52(9,72-49)70-23-18-37(69-10)28(3)48(71-33(8)60)30(5)44(63)29(4)43(26)62/h11-18,23-24,26,28-30,37,43-44,48,62-66H,19-22,25H2,1-10H3,(H,54,59)(H,55,68)(H,56,61)/b12-11+,23-18+,27-13-,53-24?/t26-,28-,29-,30-,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)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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 999.13 g/mol, XLogP of 4.98, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[[[2-[4-(4-acetamidophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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 135762937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).