[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C58H72FN5O14 — CID 136617385

About [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 136617385) has the molecular formula C58H72FN5O14 and a molecular weight of 1082.23 g/mol. Its IUPAC name is [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 136617385
• Molecular Formula: C58H72FN5O14
• Molecular Weight: 1082.23 g/mol
• Exact Mass: 1081.51
• IUPAC Name: [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: COc1c(N2CCN(CCO/N=C3\c4c5c(C)c(O)c6c4C(=O)C=C(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](C)[C@@H](OC)/C=C/O[C@@]3(C)O5)C6=O)C(C)C2)c(F)cc2c(=O)c(C)cn(C3CC3)c12
• InChI: InChI=1S/C58H72FN5O14/c1-28-14-13-15-29(2)57(72)60-40-25-41(66)43-44(52(40)71)51(70)35(8)54-45(43)56(58(10,78-54)75-22-18-42(73-11)32(5)53(77-36(9)65)34(7)50(69)33(6)48(28)67)61-76-23-21-62-19-20-63(27-31(62)4)47-39(59)24-38-46(55(47)74-12)64(37-16-17-37)26-30(3)49(38)68/h13-15,18,22,24-26,28,31-34,37,42,48,50,53,67,69-70H,16-17,19-21,23,27H2,1-12H3,(H,60,72)/b14-13+,22-18+,29-15-,61-56+/t28-,31?,32+,33+,34+,42-,48-,50+,53+,58-/m0/s1
• InChIKey: MZQGFMZEJYXEOL-KWQBRVAQSA-N
• XLogP: 6.48
• TPSA: 237.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.23
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 136617385) is [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is COc1c(N2CCN(CCO/N=C3\c4c5c(C)c(O)c6c4C(=O)C=C(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](C)[C@@H](OC)/C=C/O[C@@]3(C)O5)C6=O)C(C)C2)c(F)cc2c(=O)c(C)cn(C3CC3)c12.

What is the InChIKey of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is MZQGFMZEJYXEOL-KWQBRVAQSA-N. The full InChI is InChI=1S/C58H72FN5O14/c1-28-14-13-15-29(2)57(72)60-40-25-41(66)43-44(52(40)71)51(70)35(8)54-45(43)56(58(10,78-54)75-22-18-42(73-11)32(5)53(77-36(9)65)34(7)50(69)33(6)48(28)67)61-76-23-21-62-19-20-63(27-31(62)4)47-39(59)24-38-46(55(47)74-12)64(37-16-17-37)26-30(3)49(38)68/h13-15,18,22,24-26,28,31-34,37,42,48,50,53,67,69-70H,16-17,19-21,23,27H2,1-12H3,(H,60,72)/b14-13+,22-18+,29-15-,61-56+/t28-,31?,32+,33+,34+,42-,48-,50+,53+,58-/m0/s1.

What are the key properties of [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 1082.23 g/mol, XLogP of 6.48, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-6-[2-[4-(1-cyclopropyl-6-fluoro-8-methoxy-3-methyl-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]ethoxyimino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 136617385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).