8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C57H68FN5O15 — CID 135582809

About 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 135582809) has the molecular formula C57H68FN5O15 and a molecular weight of 1082.19 g/mol. Its IUPAC name is 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 135582809
• Molecular Formula: C57H68FN5O15
• Molecular Weight: 1082.19 g/mol
• Exact Mass: 1081.47
• IUPAC Name: 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N(C)C5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)C5)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/C57H68FN5O15/c1-25-13-12-14-26(2)54(71)60-43-37(22-59-61(10)34-17-19-62(23-34)45-28(4)44-35(33-15-16-33)21-36(56(73)74)55(72)63(44)24-38(45)58)49(68)40-41(50(43)69)48(67)31(7)52-42(40)53(70)57(9,78-52)76-20-18-39(75-11)27(3)51(77-32(8)64)30(6)47(66)29(5)46(25)65/h12-14,18,20-22,24-25,27,29-30,33-34,39,46-47,51,65-69H,15-17,19,23H2,1-11H3,(H,60,71)(H,73,74)/b13-12+,20-18+,26-14-,59-22-/t25-,27-,29-,30-,34?,39+,46+,47+,51-,57+/m1/s1
• InChIKey: LRNIPKAYZYARMJ-USFZJICRSA-N
• XLogP: 6.93
• TPSA: 278.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.19
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 135582809) is 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N(C)C5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)C5)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 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is LRNIPKAYZYARMJ-USFZJICRSA-N. The full InChI is InChI=1S/C57H68FN5O15/c1-25-13-12-14-26(2)54(71)60-43-37(22-59-61(10)34-17-19-62(23-34)45-28(4)44-35(33-15-16-33)21-36(56(73)74)55(72)63(44)24-38(45)58)49(68)40-41(50(43)69)48(67)31(7)52-42(40)53(70)57(9,78-52)76-20-18-39(75-11)27(3)51(77-32(8)64)30(6)47(66)29(5)46(25)65/h12-14,18,20-22,24-25,27,29-30,33-34,39,46-47,51,65-69H,15-17,19,23H2,1-11H3,(H,60,71)(H,73,74)/b13-12+,20-18+,26-14-,59-22-/t25-,27-,29-,30-,34?,39+,46+,47+,51-,57+/m1/s1.

What are the key properties of 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1082.19 g/mol, XLogP of 6.93, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[(Z)-[(7S,9E,11S,12R,13S,14R,15S,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]-methylamino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 135582809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).