[(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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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

C62H77FN6O16 — CID 136506543

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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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 136506543) has the molecular formula C62H77FN6O16 and a molecular weight of 1181.32 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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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: 136506543
• Molecular Formula: C62H77FN6O16
• Molecular Weight: 1181.32 g/mol
• Exact Mass: 1180.54
• 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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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(C(=O)CO/N=C3\c4c5c(C)c(O)c6c4C(=O)C(N4CCOCC4)=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/C62H77FN6O16/c1-30-14-13-15-31(2)61(78)64-47-50(66-21-24-81-25-22-66)56(77)44-45(55(47)76)54(75)37(8)58-46(44)60(62(10,85-58)82-23-18-42(79-11)34(5)57(84-38(9)70)36(7)53(74)35(6)51(30)72)65-83-29-43(71)68-20-19-67(28-33(68)4)49-41(63)26-40-48(59(49)80-12)69(39-16-17-39)27-32(3)52(40)73/h13-15,18,23,26-27,30,33-36,39,42,51,53,57,72,74-75H,16-17,19-22,24-25,28-29H2,1-12H3,(H,64,78)/b14-13+,23-18+,31-15-,65-60+/t30-,33?,34+,35+,36+,42-,51-,53+,57+,62-/m0/s1
• InChIKey: VAJXCFPIWJCJEA-QFECPHEXSA-N
• XLogP: 5.67
• TPSA: 266.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.32
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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 136506543) 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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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(C(=O)CO/N=C3\c4c5c(C)c(O)c6c4C(=O)C(N4CCOCC4)=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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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 VAJXCFPIWJCJEA-QFECPHEXSA-N. The full InChI is InChI=1S/C62H77FN6O16/c1-30-14-13-15-31(2)61(78)64-47-50(66-21-24-81-25-22-66)56(77)44-45(55(47)76)54(75)37(8)58-46(44)60(62(10,85-58)82-23-18-42(79-11)34(5)57(84-38(9)70)36(7)53(74)35(6)51(30)72)65-83-29-43(71)68-20-19-67(28-33(68)4)49-41(63)26-40-48(59(49)80-12)69(39-16-17-39)27-32(3)52(40)73/h13-15,18,23,26-27,30,33-36,39,42,51,53,57,72,74-75H,16-17,19-22,24-25,28-29H2,1-12H3,(H,64,78)/b14-13+,23-18+,31-15-,65-60+/t30-,33?,34+,35+,36+,42-,51-,53+,57+,62-/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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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 1181.32 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 20 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]-2-oxoethoxy]imino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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 136506543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).