7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C57H69FN6O16 — CID 135836095

About 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135836095) has the molecular formula C57H69FN6O16 and a molecular weight of 1113.20 g/mol. Its IUPAC name is 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135836095
• Molecular Formula: C57H69FN6O16
• Molecular Weight: 1113.20 g/mol
• Exact Mass: 1112.48
• IUPAC Name: 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)/C(=N/O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C57H69FN6O16/c1-25-13-12-14-26(2)55(72)60-42-35(22-59-64-19-18-62(23-27(64)3)44-37(58)21-34-43(53(44)77-11)63(33-15-16-33)24-36(48(34)69)56(73)74)49(70)39-40(50(42)71)47(68)31(7)52-41(39)54(61-75)57(9,80-52)78-20-17-38(76-10)28(4)51(79-32(8)65)30(6)46(67)29(5)45(25)66/h12-14,17,20-22,24-25,27-30,33,38,45-46,51,66-68,70-71,75H,15-16,18-19,23H2,1-11H3,(H,60,72)(H,73,74)/b13-12+,20-17+,26-14-,59-22+,61-54-/t25-,27?,28-,29-,30-,38+,45+,46+,51-,57+/m1/s1
• InChIKey: ACWFZQOVXGYRQS-SGJNUTOGSA-N
• XLogP: 6.79
• TPSA: 304.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.20
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135836095) is 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)/C(=N/O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ACWFZQOVXGYRQS-SGJNUTOGSA-N. The full InChI is InChI=1S/C57H69FN6O16/c1-25-13-12-14-26(2)55(72)60-42-35(22-59-64-19-18-62(23-27(64)3)44-37(58)21-34-43(53(44)77-11)63(33-15-16-33)24-36(48(34)69)56(73)74)49(70)39-40(50(42)71)47(68)31(7)52-41(39)54(61-75)57(9,80-52)78-20-17-38(76-10)28(4)51(79-32(8)65)30(6)46(67)29(5)45(25)66/h12-14,17,20-22,24-25,27-30,33,38,45-46,51,66-68,70-71,75H,15-16,18-19,23H2,1-11H3,(H,60,72)(H,73,74)/b13-12+,20-17+,26-14-,59-22+,61-54-/t25-,27?,28-,29-,30-,38+,45+,46+,51-,57+/m1/s1.

What are the key properties of 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1113.20 g/mol, XLogP of 6.79, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(E)-[(6Z,7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-6-hydroxyimino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135836095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).