8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C56H66FN5O15 — CID 135840259

About 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 135840259) has the molecular formula C56H66FN5O15 and a molecular weight of 1068.16 g/mol. Its IUPAC name is 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 135840259
• Molecular Formula: C56H66FN5O15
• Molecular Weight: 1068.16 g/mol
• Exact Mass: 1067.45
• IUPAC Name: 8-[4-[(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]piperazin-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\N5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)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/C56H66FN5O15/c1-25-12-11-13-26(2)53(70)59-42-36(23-58-61-19-17-60(18-20-61)44-28(4)43-34(33-14-15-33)22-35(55(72)73)54(71)62(43)24-37(44)57)48(67)39-40(49(42)68)47(66)31(7)51-41(39)52(69)56(9,77-51)75-21-16-38(74-10)27(3)50(76-32(8)63)30(6)46(65)29(5)45(25)64/h11-13,16,21-25,27,29-30,33,38,45-46,50,64-68H,14-15,17-20H2,1-10H3,(H,59,70)(H,72,73)/b12-11+,21-16+,26-13-,58-23-/t25-,27-,29-,30-,38+,45+,46+,50-,56+/m1/s1
• InChIKey: BEHXNSHIJDVAIG-QPNOHUKSSA-N
• XLogP: 6.55
• TPSA: 278.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.16
LogP ≤ 5	6.55
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': '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 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 135840259) is 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[4-[(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]piperazin-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\N5CCN(c6c(F)cn7c(=O)c(C(=O)O)cc(C8CC8)c7c6C)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 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is BEHXNSHIJDVAIG-QPNOHUKSSA-N. The full InChI is InChI=1S/C56H66FN5O15/c1-25-12-11-13-26(2)53(70)59-42-36(23-58-61-19-17-60(18-20-61)44-28(4)43-34(33-14-15-33)22-35(55(72)73)54(71)62(43)24-37(44)57)48(67)39-40(49(42)68)47(66)31(7)51-41(39)52(69)56(9,77-51)75-21-16-38(74-10)27(3)50(76-32(8)63)30(6)46(65)29(5)45(25)64/h11-13,16,21-25,27,29-30,33,38,45-46,50,64-68H,14-15,17-20H2,1-10H3,(H,59,70)(H,72,73)/b12-11+,21-16+,26-13-,58-23-/t25-,27-,29-,30-,38+,45+,46+,50-,56+/m1/s1.

What are the key properties of 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1068.16 g/mol, XLogP of 6.55, 7 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(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]piperazin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 135840259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).