[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C63H71F3N6O14 — CID 58912906

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 58912906) has the molecular formula C63H71F3N6O14 and a molecular weight of 1193.28 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 58912906
• Molecular Formula: C63H71F3N6O14
• Molecular Weight: 1193.28 g/mol
• Exact Mass: 1192.50
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: C=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(CNC4CCN(C5=C6NC(=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](C)[C@@H](OC)/C=C/O[C@@]7(C)Oc8c(C)c(O)c(c(c8C7=O)C5=O)C6=O)CC4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C63H71F3N6O14/c1-29-12-11-13-30(2)62(82)68-49-50(70-21-17-39(18-22-70)67-26-37-16-20-71(27-37)61-43(66)25-40-54(78)41(35(7)73)28-72(60(40)69-61)44-15-14-38(64)24-42(44)65)56(80)46-47(55(49)79)53(77)34(6)58-48(46)59(81)63(9,86-58)84-23-19-45(83-10)31(3)57(85-36(8)74)33(5)52(76)32(4)51(29)75/h11-15,19,23-25,28-29,31-33,37,39,45,51-52,57,67,73,75-77H,7,16-18,20-22,26-27H2,1-6,8-10H3,(H,68,82)/b12-11+,23-19+,30-13-/t29-,31+,32+,33+,37?,45-,51-,52+,57+,63-/m0/s1
• InChIKey: PAFLXTMTKHFOFY-PRPDLWQQSA-N
• XLogP: 7.18
• TPSA: 268.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.28
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 58912906) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is C=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(CNC4CCN(C5=C6NC(=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](C)[C@@H](OC)/C=C/O[C@@]7(C)Oc8c(C)c(O)c(c(c8C7=O)C5=O)C6=O)CC4)C3)c(F)cc2c1=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is PAFLXTMTKHFOFY-PRPDLWQQSA-N. The full InChI is InChI=1S/C63H71F3N6O14/c1-29-12-11-13-30(2)62(82)68-49-50(70-21-17-39(18-22-70)67-26-37-16-20-71(27-37)61-43(66)25-40-54(78)41(35(7)73)28-72(60(40)69-61)44-15-14-38(64)24-42(44)65)56(80)46-47(55(49)79)53(77)34(6)58-48(46)59(81)63(9,86-58)84-23-19-45(83-10)31(3)57(85-36(8)74)33(5)52(76)32(4)51(29)75/h11-15,19,23-25,28-29,31-33,37,39,45,51-52,57,67,73,75-77H,7,16-18,20-22,26-27H2,1-6,8-10H3,(H,68,82)/b12-11+,23-19+,30-13-/t29-,31+,32+,33+,37?,45-,51-,52+,57+,63-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 1193.28 g/mol, XLogP of 7.18, 9 rotatable bonds, 6 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-[4-[[1-[8-(2,4-difluorophenyl)-3-fluoro-6-(1-hydroxyethenyl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]methylamino]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 58912906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).