8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

C59H68ClFN6O17 — CID 90782792

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 90782792) has the molecular formula C59H68ClFN6O17 and a molecular weight of 1187.67 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 90782792
• Molecular Formula: C59H68ClFN6O17
• Molecular Weight: 1187.67 g/mol
• Exact Mass: 1186.43
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCC(=O)NC2CCN(c3c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c3Cl)C2)[C@@H]1C)C4=O
• InChI: InChI=1S/C59H68ClFN6O17/c1-26-10-9-11-27(2)56(76)64-43-46(65-17-20-81-21-18-65)52(74)39-40(51(43)73)49(71)31(6)54-41(39)55(75)59(7,84-54)82-19-15-37(80-8)28(3)53(30(5)48(70)29(4)47(26)69)83-58(79)62-23-38(68)63-32-14-16-66(24-32)45-36(61)22-34-44(42(45)60)67(33-12-13-33)25-35(50(34)72)57(77)78/h9-11,15,19,22,25-26,28-30,32-33,37,47-48,53,69-71H,12-14,16-18,20-21,23-24H2,1-8H3,(H,62,79)(H,63,68)(H,64,76)(H,77,78)/t26-,28+,29+,30+,32?,37-,47-,48+,53+,59-/m0/s1
• InChIKey: XOFWVAGBUYRKMF-DYXZIMCESA-N
• XLogP: 4.99
• TPSA: 311.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
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 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 90782792) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCC(=O)NC2CCN(c3c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c3Cl)C2)[C@@H]1C)C4=O.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is XOFWVAGBUYRKMF-DYXZIMCESA-N. The full InChI is InChI=1S/C59H68ClFN6O17/c1-26-10-9-11-27(2)56(76)64-43-46(65-17-20-81-21-18-65)52(74)39-40(51(43)73)49(71)31(6)54-41(39)55(75)59(7,84-54)82-19-15-37(80-8)28(3)53(30(5)48(70)29(4)47(26)69)83-58(79)62-23-38(68)63-32-14-16-66(24-32)45-36(61)22-34-44(42(45)60)67(33-12-13-33)25-35(50(34)72)57(77)78/h9-11,15,19,22,25-26,28-30,32-33,37,47-48,53,69-71H,12-14,16-18,20-21,23-24H2,1-8H3,(H,62,79)(H,63,68)(H,64,76)(H,77,78)/t26-,28+,29+,30+,32?,37-,47-,48+,53+,59-/m0/s1.

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 1187.67 g/mol, XLogP of 4.99, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-[[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-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]oxycarbonylamino]acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 90782792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).