[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate

C57H68FN5O13 — CID 136646802

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate (PubChem CID 136646802) has the molecular formula C57H68FN5O13 and a molecular weight of 1050.19 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate
• PubChem CID: 136646802
• Molecular Formula: C57H68FN5O13
• Molecular Weight: 1050.19 g/mol
• Exact Mass: 1049.48
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate
• SMILES: C=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=C\c4c5c(O)c6c(O)c(C)c7c(c6c4O)C(=O)[C@](C)(C7)O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N5)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C57H68FN5O13/c1-27-12-11-13-28(2)56(73)60-47-38(25-59-62-19-17-61(18-20-62)42-23-41-36(22-40(42)58)51(69)39(33(7)64)26-63(41)35-14-15-35)52(70)45-44-37(29(3)50(68)46(45)53(47)71)24-57(9,55(44)72)75-21-16-43(74-10)30(4)54(76-34(8)65)32(6)49(67)31(5)48(27)66/h11-13,16,21-23,25-27,30-32,35,43,48-49,54,64,66-68,70-71H,7,14-15,17-20,24H2,1-6,8-10H3,(H,60,73)/b12-11+,21-16+,28-13-,59-25-/t27-,30+,31+,32+,43-,48-,49+,54+,57-/m0/s1
• InChIKey: KEIKJQXSZZKFFT-HAQQDMRNSA-N
• XLogP: 7.43
• TPSA: 253.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.19
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate (CID 136646802) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate is C=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=C\c4c5c(O)c6c(O)c(C)c7c(c6c4O)C(=O)[C@](C)(C7)O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N5)CC3)c(F)cc2c1=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate?

The InChIKey is KEIKJQXSZZKFFT-HAQQDMRNSA-N. The full InChI is InChI=1S/C57H68FN5O13/c1-27-12-11-13-28(2)56(73)60-47-38(25-59-62-19-17-61(18-20-62)42-23-41-36(22-40(42)58)51(69)39(33(7)64)26-63(41)35-14-15-35)52(70)45-44-37(29(3)50(68)46(45)53(47)71)24-57(9,55(44)72)75-21-16-43(74-10)30(4)54(76-34(8)65)32(6)49(67)31(5)48(27)66/h11-13,16,21-23,25-27,30-32,35,43,48-49,54,64,66-68,70-71H,7,14-15,17-20,24H2,1-6,8-10H3,(H,60,73)/b12-11+,21-16+,28-13-,59-25-/t27-,30+,31+,32+,43-,48-,49+,54+,57-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate has a molecular weight of 1050.19 g/mol, XLogP of 7.43, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[1-cyclopropyl-6-fluoro-3-(1-hydroxyethenyl)-4-oxoquinolin-7-yl]piperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8-oxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl] acetate is sourced from PubChem (CID 136646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).