8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C60H73FN6O15 — CID 143174609

About 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 143174609) has the molecular formula C60H73FN6O15 and a molecular weight of 1137.27 g/mol. Its IUPAC name is 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 143174609
• Molecular Formula: C60H73FN6O15
• Molecular Weight: 1137.27 g/mol
• Exact Mass: 1136.51
• IUPAC Name: 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-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/N5CCC(C6CCCN(c7c(F)cn8c(=O)c(C(=O)O)cc(C9CC9)c8c7C)C6)C5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C60H73FN6O15/c1-27-12-10-13-28(2)57(75)64-46-39(23-63-66-20-17-36(25-66)35-14-11-19-65(24-35)48-30(4)47-37(34-15-16-34)22-38(59(77)78)58(76)67(47)26-40(48)61)52(72)42-43(53(46)73)50(70)31(5)55-44(42)56(74)60(8,82-55)80-21-18-41(79-9)29(3)54(81-33(7)68)32(6)51(71)45(62)49(27)69/h10,12-13,18,21-23,26-27,29,32,34-36,41,45,49,51,54,69-73H,11,14-17,19-20,24-25,62H2,1-9H3,(H,64,75)(H,77,78)/b12-10+,21-18+,28-13-,63-23+/t27-,29+,32+,35?,36?,41-,45+,49-,51-,54+,60-/m0/s1
• InChIKey: FYAPSYWILPSSSN-KEAQIAJHSA-N
• XLogP: 6.65
• TPSA: 304.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.27
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 143174609) is 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

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

The canonical SMILES for 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-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/N5CCC(C6CCCN(c7c(F)cn8c(=O)c(C(=O)O)cc(C9CC9)c8c7C)C6)C5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

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

The InChIKey is FYAPSYWILPSSSN-KEAQIAJHSA-N. The full InChI is InChI=1S/C60H73FN6O15/c1-27-12-10-13-28(2)57(75)64-46-39(23-63-66-20-17-36(25-66)35-14-11-19-65(24-35)48-30(4)47-37(34-15-16-34)22-38(59(77)78)58(76)67(47)26-40(48)61)52(72)42-43(53(46)73)50(70)31(5)55-44(42)56(74)60(8,82-55)80-21-18-41(79-9)29(3)54(81-33(7)68)32(6)51(71)45(62)49(27)69/h10,12-13,18,21-23,26-27,29,32,34-36,41,45,49,51,54,69-73H,11,14-17,19-20,24-25,62H2,1-9H3,(H,64,75)(H,77,78)/b12-10+,21-18+,28-13-,63-23+/t27-,29+,32+,35?,36?,41-,45+,49-,51-,54+,60-/m0/s1.

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

8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 1137.27 g/mol, XLogP of 6.65, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[1-[(E)-[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18S,19E,21Z)-13-acetyloxy-16-amino-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,18,22-hexamethyl-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]pyrrolidin-3-yl]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 143174609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).