7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C59H68FN5O17 — CID 135582810

About 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135582810) has the molecular formula C59H68FN5O17 and a molecular weight of 1138.21 g/mol. Its IUPAC name is 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135582810
• Molecular Formula: C59H68FN5O17
• Molecular Weight: 1138.21 g/mol
• Exact Mass: 1137.46
• IUPAC Name: 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(NC(=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)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C59H68FN5O17/c1-25-12-11-13-26(2)56(74)62-42-45(64-21-32(22-64)57(75)61-33-16-18-63(23-33)44-37(60)20-35-43(54(44)79-10)65(34-14-15-34)24-36(49(35)70)58(76)77)51(72)39-40(50(42)71)48(69)30(6)53-41(39)55(73)59(8,82-53)80-19-17-38(78-9)27(3)52(81-31(7)66)29(5)47(68)28(4)46(25)67/h11-13,17,19-20,24-25,27-29,32-34,38,46-47,52,67-69H,14-16,18,21-23H2,1-10H3,(H,61,75)(H,62,74)(H,76,77)/b12-11+,19-17+,26-13-/t25-,27+,28-,29+,33?,38-,46-,47-,52-,59-/m0/s1
• InChIKey: WCQUIHMDBKNQPT-WHUZJAOLSA-N
• XLogP: 4.78
• TPSA: 299.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.21
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	6
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 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135582810) is 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(NC(=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)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WCQUIHMDBKNQPT-WHUZJAOLSA-N. The full InChI is InChI=1S/C59H68FN5O17/c1-25-12-11-13-26(2)56(74)62-42-45(64-21-32(22-64)57(75)61-33-16-18-63(23-33)44-37(60)20-35-43(54(44)79-10)65(34-14-15-34)24-36(49(35)70)58(76)77)51(72)39-40(50(42)71)48(69)30(6)53-41(39)55(73)59(8,82-53)80-19-17-38(78-9)27(3)52(81-31(7)66)29(5)47(68)28(4)46(25)67/h11-13,17,19-20,24-25,27-29,32-34,38,46-47,52,67-69H,14-16,18,21-23H2,1-10H3,(H,61,75)(H,62,74)(H,76,77)/b12-11+,19-17+,26-13-/t25-,27+,28-,29+,33?,38-,46-,47-,52-,59-/m0/s1.

What are the key properties of 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1138.21 g/mol, XLogP of 4.78, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[1-[(7S,9E,11S,12R,13R,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]azetidine-3-carbonyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).