7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C65H79FN6O16 — CID 143082347

About 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143082347) has the molecular formula C65H79FN6O16 and a molecular weight of 1219.37 g/mol. Its IUPAC name is 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143082347
• Molecular Formula: C65H79FN6O16
• Molecular Weight: 1219.37 g/mol
• Exact Mass: 1218.55
• IUPAC Name: 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: C=C1[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6(C7CCN(c8c(F)cc9c(=O)c(C(=O)O)cn(C%10CC%10)c9c8OC)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]1OC(C)=O
• InChI: InChI=1S/C65H79FN6O16/c1-31-13-12-14-32(2)62(81)68-49-42(56(78)46-47(57(49)79)54(76)36(6)59-48(46)61(80)64(8,88-59)86-26-20-45(84-10)33(3)58(87-37(7)73)35(5)53(75)34(4)52(31)74)28-67-71-24-18-39(19-25-71)69(9)65(21-22-65)38-17-23-70(29-38)51-44(66)27-41-50(60(51)85-11)72(40-15-16-40)30-43(55(41)77)63(82)83/h12-14,20,26-28,30-31,34-35,38-40,45,52-53,58,74-76,78-79H,3,15-19,21-25,29H2,1-2,4-11H3,(H,68,81)(H,82,83)/b13-12+,26-20+,32-14-,67-28+/t31-,34+,35+,38?,45-,52-,53+,58+,64-/m0/s1
• InChIKey: AETCDFRUAKTDTO-APDLOFNBSA-N
• XLogP: 7.96
• TPSA: 291.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.37
LogP ≤ 5	7.96
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,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143082347) is 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is C=C1[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6(C7CCN(c8c(F)cc9c(=O)c(C(=O)O)cn(C%10CC%10)c9c8OC)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]1OC(C)=O.

What is the InChIKey of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AETCDFRUAKTDTO-APDLOFNBSA-N. The full InChI is InChI=1S/C65H79FN6O16/c1-31-13-12-14-32(2)62(81)68-49-42(56(78)46-47(57(49)79)54(76)36(6)59-48(46)61(80)64(8,88-59)86-26-20-45(84-10)33(3)58(87-37(7)73)35(5)53(75)34(4)52(31)74)28-67-71-24-18-39(19-25-71)69(9)65(21-22-65)38-17-23-70(29-38)51-44(66)27-41-50(60(51)85-11)72(40-15-16-40)30-43(55(41)77)63(82)83/h12-14,20,26-28,30-31,34-35,38-40,45,52-53,58,74-76,78-79H,3,15-19,21-25,29H2,1-2,4-11H3,(H,68,81)(H,82,83)/b13-12+,26-20+,32-14-,67-28+/t31-,34+,35+,38?,45-,52-,53+,58+,64-/m0/s1.

What are the key properties of 7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[1-[[1-[(E)-[(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1219.37 g/mol, XLogP of 7.96, 11 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,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-12-methylidene-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143082347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).