7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C66H76F3N7O15 — CID 135855588

About 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135855588) has the molecular formula C66H76F3N7O15 and a molecular weight of 1264.36 g/mol. Its IUPAC name is 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135855588
• Molecular Formula: C66H76F3N7O15
• Molecular Weight: 1264.36 g/mol
• Exact Mass: 1263.54
• IUPAC Name: 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6(C7CCN(c8nc9c(cc8F)c(=O)c(C(=O)O)cn9-c8ccc(F)cc8F)C7)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/C66H76F3N7O15/c1-31-12-11-13-32(2)63(85)71-51-42(56(82)48-49(57(51)83)54(80)36(6)59-50(48)60(84)65(8,91-59)89-25-19-47(88-10)33(3)58(90-37(7)77)35(5)53(79)34(4)52(31)78)28-70-75-23-17-40(18-24-75)73(9)66(20-21-66)38-16-22-74(29-38)62-45(69)27-41-55(81)43(64(86)87)30-76(61(41)72-62)46-15-14-39(67)26-44(46)68/h11-15,19,25-28,30-31,33-35,38,40,47,52-53,58,78-80,82-83H,16-18,20-24,29H2,1-10H3,(H,71,85)(H,86,87)/b12-11+,25-19+,32-13-,70-28+/t31-,33-,34-,35-,38?,47+,52+,53-,58-,65+/m1/s1
• InChIKey: BMWSAPHHMJMPKP-YVTNPYQASA-N
• XLogP: 8.36
• TPSA: 295.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1264.36
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135855588) is 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6(C7CCN(c8nc9c(cc8F)c(=O)c(C(=O)O)cn9-c8ccc(F)cc8F)C7)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 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BMWSAPHHMJMPKP-YVTNPYQASA-N. The full InChI is InChI=1S/C66H76F3N7O15/c1-31-12-11-13-32(2)63(85)71-51-42(56(82)48-49(57(51)83)54(80)36(6)59-50(48)60(84)65(8,91-59)89-25-19-47(88-10)33(3)58(90-37(7)77)35(5)53(79)34(4)52(31)78)28-70-75-23-17-40(18-24-75)73(9)66(20-21-66)38-16-22-74(29-38)62-45(69)27-41-55(81)43(64(86)87)30-76(61(41)72-62)46-15-14-39(67)26-44(46)68/h11-15,19,25-28,30-31,33-35,38,40,47,52-53,58,78-80,82-83H,16-18,20-24,29H2,1-10H3,(H,71,85)(H,86,87)/b12-11+,25-19+,32-13-,70-28+/t31-,33-,34-,35-,38?,47+,52+,53-,58-,65+/m1/s1.

What are the key properties of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1264.36 g/mol, XLogP of 8.36, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1-[[1-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]piperidin-4-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135855588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).