[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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

C57H68FN5O15 — CID 136610631

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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 136610631) has the molecular formula C57H68FN5O15 and a molecular weight of 1082.19 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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: 136610631
• Molecular Formula: C57H68FN5O15
• Molecular Weight: 1082.19 g/mol
• Exact Mass: 1081.47
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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)c1cn2c3c(c(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)C(C)C4)c(F)cc3c1=O)OCC2C
• InChI: InChI=1S/C57H68FN5O15/c1-25-14-13-15-26(2)56(73)60-43-36(21-59-63-18-17-61(22-27(63)3)45-38(58)20-35-44-54(45)75-24-28(4)62(44)23-37(33(9)64)49(35)69)50(70)40-41(51(43)71)48(68)32(8)53-42(40)55(72)57(11,78-53)76-19-16-39(74-12)29(5)52(77-34(10)65)31(7)47(67)30(6)46(25)66/h13-16,19-21,23,25,27-31,39,46-47,52,64,66-68,70-71H,9,17-18,22,24H2,1-8,10-12H3,(H,60,73)/b14-13-,19-16-,26-15+,59-21-/t25-,27?,28?,29+,30+,31+,39-,46-,47+,52+,57-/m0/s1
• InChIKey: RDMVKHDIBPAMCC-FNPMJEHESA-N
• XLogP: 7.23
• TPSA: 271.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.19
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	7
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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 136610631) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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)c1cn2c3c(c(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)C(C)C4)c(F)cc3c1=O)OCC2C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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 RDMVKHDIBPAMCC-FNPMJEHESA-N. The full InChI is InChI=1S/C57H68FN5O15/c1-25-14-13-15-26(2)56(73)60-43-36(21-59-63-18-17-61(22-27(63)3)45-38(58)20-35-44-54(45)75-24-28(4)62(44)23-37(33(9)64)49(35)69)50(70)40-41(51(43)71)48(68)32(8)53-42(40)55(72)57(11,78-53)76-19-16-39(74-12)29(5)52(77-34(10)65)31(7)47(67)30(6)46(25)66/h13-16,19-21,23,25,27-31,39,46-47,52,64,66-68,70-71H,9,17-18,22,24H2,1-8,10-12H3,(H,60,73)/b14-13-,19-16-,26-15+,59-21-/t25-,27?,28?,29+,30+,31+,39-,46-,47+,52+,57-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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-[(Z)-[4-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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 1082.19 g/mol, XLogP of 7.23, 6 rotatable bonds, 7 hydrogen bond donors, and 19 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-[7-fluoro-11-(1-hydroxyethenyl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-2-methylpiperazin-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 136610631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).