[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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

C65H80FN5O15 — CID 58912883

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 58912883) has the molecular formula C65H80FN5O15 and a molecular weight of 1190.37 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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: 58912883
• Molecular Formula: C65H80FN5O15
• Molecular Weight: 1190.37 g/mol
• Exact Mass: 1189.56
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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: COc1c(N2CCC(C3(N(C)C4CCN(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)CC3)C2)c(F)cc2c(=O)c(C(C)=O)cn(C3CC3)c12
• InChI: InChI=1S/C65H80FN5O15/c1-31-14-13-15-32(2)63(81)67-49-52(58(79)46-47(57(49)78)55(76)36(6)60-48(46)62(80)64(9,86-60)84-27-21-45(82-11)33(3)59(85-38(8)73)35(5)54(75)34(4)53(31)74)69-25-19-40(20-26-69)68(10)65(22-23-65)39-18-24-70(29-39)51-44(66)28-42-50(61(51)83-12)71(41-16-17-41)30-43(37(7)72)56(42)77/h13-15,21,27-28,30-31,33-35,39-41,45,53-54,59,74-76H,16-20,22-26,29H2,1-12H3,(H,67,81)/b14-13+,27-21+,32-15-/t31-,33+,34+,35+,39?,45-,53-,54+,59+,64-/m0/s1
• InChIKey: WQTAYMNMKNULJX-SLEHHNRDSA-N
• XLogP: 7.41
• TPSA: 253.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.37
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 58912883) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 COc1c(N2CCC(C3(N(C)C4CCN(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)CC3)C2)c(F)cc2c(=O)c(C(C)=O)cn(C3CC3)c12.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 WQTAYMNMKNULJX-SLEHHNRDSA-N. The full InChI is InChI=1S/C65H80FN5O15/c1-31-14-13-15-32(2)63(81)67-49-52(58(79)46-47(57(49)78)55(76)36(6)60-48(46)62(80)64(9,86-60)84-27-21-45(82-11)33(3)59(85-38(8)73)35(5)54(75)34(4)53(31)74)69-25-19-40(20-26-69)68(10)65(22-23-65)39-18-24-70(29-39)51-44(66)28-42-50(61(51)83-12)71(41-16-17-41)30-43(37(7)72)56(42)77/h13-15,21,27-28,30-31,33-35,39-41,45,53-54,59,74-76H,16-20,22-26,29H2,1-12H3,(H,67,81)/b14-13+,27-21+,32-15-/t31-,33+,34+,35+,39?,45-,53-,54+,59+,64-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[[1-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 1190.37 g/mol, XLogP of 7.41, 10 rotatable bonds, 4 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-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-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 58912883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).