7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C54H64FN7O16 — CID 172975171

About 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 172975171) has the molecular formula C54H64FN7O16 and a molecular weight of 1086.14 g/mol. Its IUPAC name is 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 172975171
• Molecular Formula: C54H64FN7O16
• Molecular Weight: 1086.14 g/mol
• Exact Mass: 1085.44
• IUPAC Name: 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-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(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](N)[C@H](O)[C@H](N)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C54H64FN7O16/c1-23-10-9-11-24(2)52(71)59-39-30(21-58-61-17-15-60(16-18-61)41-32(55)20-29-40(50(41)75-8)62(28-12-13-28)22-31(44(29)66)53(72)73)45(67)34-35(46(39)68)43(65)26(4)48-36(34)51(70)54(6,78-48)76-19-14-33(74-7)25(3)49(77-27(5)63)38(57)47(69)37(56)42(23)64/h9-11,14,19-23,25,28,33,37-38,42,47,49,64-65,67-69H,12-13,15-18,56-57H2,1-8H3,(H,59,71)(H,72,73)/b10-9+,19-14?,24-11-,58-21+/t23-,25+,33-,37+,38+,42-,47+,49+,54-/m0/s1
• InChIKey: UARFZQWTWISPRS-OCNSQEJZSA-N
• XLogP: 3.79
• TPSA: 340.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.14
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 172975171) is 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-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(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](N)[C@H](O)[C@H](N)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UARFZQWTWISPRS-OCNSQEJZSA-N. The full InChI is InChI=1S/C54H64FN7O16/c1-23-10-9-11-24(2)52(71)59-39-30(21-58-61-17-15-60(16-18-61)41-32(55)20-29-40(50(41)75-8)62(28-12-13-28)22-31(44(29)66)53(72)73)45(67)34-35(46(39)68)43(65)26(4)48-36(34)51(70)54(6,78-48)76-19-14-33(74-7)25(3)49(77-27(5)63)38(57)47(69)37(56)42(23)64/h9-11,14,19-23,25,28,33,37-38,42,47,49,64-65,67-69H,12-13,15-18,56-57H2,1-8H3,(H,59,71)(H,72,73)/b10-9+,19-14?,24-11-,58-21+/t23-,25+,33-,37+,38+,42-,47+,49+,54-/m0/s1.

What are the key properties of 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1086.14 g/mol, XLogP of 3.79, 8 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(E)-[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-14,16-diamino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,18,22-pentamethyl-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-26-yl]methylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 172975171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).