[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate

C63H70F3N7O15 — CID 135990355

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate (PubChem CID 135990355) has the molecular formula C63H70F3N7O15 and a molecular weight of 1222.28 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate
• PubChem CID: 135990355
• Molecular Formula: C63H70F3N7O15
• Molecular Weight: 1222.28 g/mol
• Exact Mass: 1221.49
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate
• SMILES: C=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(C(=O)N4CCN(/N=C/c5c6c(O)c7c(O)c(C)c8c(c7c5O)C(=O)[C@@](C)(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)N6)O8)CC4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C63H70F3N7O15/c1-29-12-11-13-30(2)61(83)68-49-40(54(80)46-47(55(49)81)52(78)34(6)57-48(46)58(82)63(9,88-57)86-23-17-45(85-10)31(3)56(87-36(8)75)33(5)51(77)32(4)50(29)76)26-67-72-21-19-70(20-22-72)62(84)37-16-18-71(27-37)60-43(66)25-39-53(79)41(35(7)74)28-73(59(39)69-60)44-15-14-38(64)24-42(44)65/h11-15,17,23-26,28-29,31-33,37,45,50-51,56,74,76-78,80-81H,7,16,18-22,27H2,1-6,8-10H3,(H,68,83)/b12-11+,23-17+,30-13-,67-26+/t29-,31+,32+,33+,37?,45-,50-,51+,56+,63-/m0/s1
• InChIKey: YKOMBYRJHJMVBS-BGDRAMIGSA-N
• XLogP: 7.40
• TPSA: 295.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1222.28
LogP ≤ 5	7.40
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': '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-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate (CID 135990355) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate is C=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(C(=O)N4CCN(/N=C/c5c6c(O)c7c(O)c(C)c8c(c7c5O)C(=O)[C@@](C)(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)N6)O8)CC4)C3)c(F)cc2c1=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate?

The InChIKey is YKOMBYRJHJMVBS-BGDRAMIGSA-N. The full InChI is InChI=1S/C63H70F3N7O15/c1-29-12-11-13-30(2)61(83)68-49-40(54(80)46-47(55(49)81)52(78)34(6)57-48(46)58(82)63(9,88-57)86-23-17-45(85-10)31(3)56(87-36(8)75)33(5)51(77)32(4)50(29)76)26-67-72-21-19-70(20-22-72)62(84)37-16-18-71(27-37)60-43(66)25-39-53(79)41(35(7)74)28-73(59(39)69-60)44-15-14-38(64)24-42(44)65/h11-15,17,23-26,28-29,31-33,37,45,50-51,56,74,76-78,80-81H,7,16,18-22,27H2,1-6,8-10H3,(H,68,83)/b12-11+,23-17+,30-13-,67-26+/t29-,31+,32+,33+,37?,45-,50-,51+,56+,63-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate has a molecular weight of 1222.28 g/mol, XLogP of 7.40, 8 rotatable bonds, 7 hydrogen bond donors, and 20 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-[(E)-[4-[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]iminomethyl]-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-13-yl] acetate is sourced from PubChem (CID 135990355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).