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

C60H70FN5O16 — CID 58912864

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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 58912864) has the molecular formula C60H70FN5O16 and a molecular weight of 1136.24 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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: 58912864
• Molecular Formula: C60H70FN5O16
• Molecular Weight: 1136.24 g/mol
• Exact Mass: 1135.48
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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(N2CCN(C(=O)C3CN(C4=C5NC(=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@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)C3)CC2)c(F)cc2c(=O)c(C(C)=O)cn(C3CC3)c12
• InChI: InChI=1S/C60H70FN5O16/c1-27-13-12-14-28(2)58(76)62-44-47(65-24-35(25-65)59(77)64-20-18-63(19-21-64)46-39(61)23-37-45(56(46)79-11)66(36-15-16-36)26-38(33(7)67)51(37)72)53(74)41-42(52(44)73)50(71)32(6)55-43(41)57(75)60(9,82-55)80-22-17-40(78-10)29(3)54(81-34(8)68)31(5)49(70)30(4)48(27)69/h12-14,17,22-23,26-27,29-31,35-36,40,48-49,54,69-71H,15-16,18-21,24-25H2,1-11H3,(H,62,76)/b13-12+,22-17+,28-14-/t27-,29+,30+,31+,40-,48-,49+,54+,60-/m0/s1
• InChIKey: KBBYSXYTHGBIGI-IGRISSCISA-N
• XLogP: 5.24
• TPSA: 270.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.24
LogP ≤ 5	5.24
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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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 58912864) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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(N2CCN(C(=O)C3CN(C4=C5NC(=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@@]6(C)Oc7c(C)c(O)c(c(c7C6=O)C4=O)C5=O)C3)CC2)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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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 KBBYSXYTHGBIGI-IGRISSCISA-N. The full InChI is InChI=1S/C60H70FN5O16/c1-27-13-12-14-28(2)58(76)62-44-47(65-24-35(25-65)59(77)64-20-18-63(19-21-64)46-39(61)23-37-45(56(46)79-11)66(36-15-16-36)26-38(33(7)67)51(37)72)53(74)41-42(52(44)73)50(71)32(6)55-43(41)57(75)60(9,82-55)80-22-17-40(78-10)29(3)54(81-34(8)68)31(5)49(70)30(4)48(27)69/h12-14,17,22-23,26-27,29-31,35-36,40,48-49,54,69-71H,15-16,18-21,24-25H2,1-11H3,(H,62,76)/b13-12+,22-17+,28-14-/t27-,29+,30+,31+,40-,48-,49+,54+,60-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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 1136.24 g/mol, XLogP of 5.24, 8 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-[3-[4-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperazine-1-carbonyl]azetidin-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 58912864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).